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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/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/Aptamero_SimRNA-d636cedd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamero_SimRNA-d636cedd/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -155.059474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.059474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.059474 (E_RNA) where: Base-Base interactions energy: -77.626 where: short stacking energy: -54.242 Base-Backbone interact. energy: 0.143 local terms energy: -77.576293 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -188.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171791 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.268 local terms energy: -92.249476 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -253.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.225266 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -74.121 Base-Backbone interact. energy: 0.681 local terms energy: -85.132917 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -18.402 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -165.611426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.611426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.611426 (E_RNA) where: Base-Base interactions energy: -92.585 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.324 local terms energy: -72.702899 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -252.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.077679 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.136 local terms energy: -85.522712 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -258.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.239063 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.118 local terms energy: -100.362246 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -287.802313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.802313 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.098 local terms energy: -92.355476 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -173.752008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.752008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.752008 (E_RNA) where: Base-Base interactions energy: -88.881 where: short stacking energy: -51.541 Base-Backbone interact. energy: -1.659 local terms energy: -83.211788 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -117.673139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.673139 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.557 local terms energy: -78.555206 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -151.690896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.690896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.690896 (E_RNA) where: Base-Base interactions energy: -72.063 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.674 local terms energy: -78.954123 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -10.735 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -273.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.378679 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.053 local terms energy: -99.388557 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.193 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -311.868386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.868386 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.161 local terms energy: -102.993136 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -176.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.028923 (E_RNA) where: Base-Base interactions energy: -92.017 where: short stacking energy: -45.118 Base-Backbone interact. energy: 0.076 local terms energy: -84.088164 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -9.679 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -128.676882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.676882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.676882 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -41.304 Base-Backbone interact. energy: 2.979 local terms energy: -73.510225 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -114.264186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.264186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.264186 (E_RNA) where: Base-Base interactions energy: -37.821 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.195 local terms energy: -76.247407 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -371.086801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086801 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.017 local terms energy: -124.792772 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -255.104610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.104610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.104610 (E_RNA) where: Base-Base interactions energy: -162.895 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.088 local terms energy: -92.121446 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -194.838480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.838480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.838480 (E_RNA) where: Base-Base interactions energy: -103.499 where: short stacking energy: -60.602 Base-Backbone interact. energy: 0.454 local terms energy: -91.793044 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -14.239 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -120.719386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.719386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719386 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.322 local terms energy: -79.733410 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -105.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407313 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -27.397 Base-Backbone interact. energy: 0.451 local terms energy: -57.839102 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -377.086675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086675 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.004 local terms energy: -122.496087 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -237.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.113896 (E_RNA) where: Base-Base interactions energy: -147.016 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.127 local terms energy: -89.970656 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -192.114027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.114027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.114027 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.193 local terms energy: -98.200641 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -137.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016249 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.259 local terms energy: -61.277439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -126.351961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.351961 (E_RNA) where: Base-Base interactions energy: -57.175 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.248 local terms energy: -68.928555 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.612 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -128.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.411631 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.126 local terms energy: -81.416347 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -116.474038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.474038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.474038 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.546 local terms energy: -71.065680 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -388.416217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416217 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.554 local terms energy: -118.673651 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469842 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.017 local terms energy: -115.846411 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -236.160400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.160400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.160400 (E_RNA) where: Base-Base interactions energy: -135.058 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.576 local terms energy: -100.525972 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -247.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.852621 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.178 local terms energy: -90.364845 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -178.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153389 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.657 local terms energy: -84.474498 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.936 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -127.265102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.265102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.265102 (E_RNA) where: Base-Base interactions energy: -52.554 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.239 local terms energy: -74.472445 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625729 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -31.916 Base-Backbone interact. energy: 1.716 local terms energy: -82.192591 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -105.355226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.355226 (E_RNA) where: Base-Base interactions energy: -36.158 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.371 local terms energy: -68.825762 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511342 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -25.491 Base-Backbone interact. energy: 2.386 local terms energy: -76.499242 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -387.337359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.337359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.337359 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.007 local terms energy: -127.099439 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -373.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.150787 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.031 local terms energy: -115.359723 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -340.470766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.470766 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.213 local terms energy: -104.296482 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -257.902544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.902544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.902544 (E_RNA) where: Base-Base interactions energy: -164.720 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.252 local terms energy: -92.931084 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -17.966 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: 13 Temperature: 1.100000 Total energy: -237.046212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046212 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.027 local terms energy: -96.389814 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -219.589543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.589543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.589543 (E_RNA) where: Base-Base interactions energy: -141.139 where: short stacking energy: -55.724 Base-Backbone interact. energy: -1.030 local terms energy: -77.420162 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -134.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326686 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -54.874 Base-Backbone interact. energy: 0.525 local terms energy: -79.978284 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -124.567128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.567128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.567128 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.660 local terms energy: -72.866228 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -5.624 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811796 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.181 local terms energy: -79.471772 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945429 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.049 Base-Backbone interact. energy: 3.008 local terms energy: -80.286105 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -389.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.039774 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.631 local terms energy: -131.454143 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.843 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: 14 Temperature: 0.950000 Total energy: -378.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366694 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.475 local terms energy: -118.041259 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.587 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -365.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.050882 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -107.860 Base-Backbone interact. energy: 0.968 local terms energy: -120.048020 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -228.169401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.169401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.169401 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.067 local terms energy: -91.813330 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -245.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841210 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.780 local terms energy: -89.948239 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -220.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.368530 (E_RNA) where: Base-Base interactions energy: -130.402 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.134 local terms energy: -89.831928 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -14.629 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -125.462436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.462436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.462436 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -36.227 Base-Backbone interact. energy: 0.053 local terms energy: -89.289040 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -115.360491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360491 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -22.332 Base-Backbone interact. energy: -0.780 local terms energy: -75.825247 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.784 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -114.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.130882 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -35.051 Base-Backbone interact. energy: 0.044 local terms energy: -75.390924 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -113.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302667 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -38.801 Base-Backbone interact. energy: -0.149 local terms energy: -74.352958 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -398.922862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.922862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922862 (E_RNA) where: Base-Base interactions energy: -271.245 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.029 local terms energy: -127.648913 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -378.287719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.287719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.287719 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.271 local terms energy: -124.454047 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -347.427127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427127 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.001 local terms energy: -112.441572 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -256.716209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.716209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.716209 (E_RNA) where: Base-Base interactions energy: -175.098 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.610 local terms energy: -81.008362 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -266.501480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.501480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.501480 (E_RNA) where: Base-Base interactions energy: -162.417 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.192 local terms energy: -103.892516 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -242.154267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.154267 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -70.032 Base-Backbone interact. energy: 0.020 local terms energy: -95.407708 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -162.256174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.256174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.256174 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -43.386 Base-Backbone interact. energy: -0.238 local terms energy: -77.163782 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -123.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562684 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -47.876 Base-Backbone interact. energy: 1.319 local terms energy: -68.968135 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -112.681054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.681054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.681054 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -35.286 Base-Backbone interact. energy: -1.057 local terms energy: -54.263121 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -106.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581278 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -17.572 Base-Backbone interact. energy: -0.582 local terms energy: -64.337675 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -396.416331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.416331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416331 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.659 local terms energy: -131.220426 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -384.951116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951116 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.673 local terms energy: -125.586687 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -343.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921966 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.174 local terms energy: -112.629870 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -247.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.891628 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.647 local terms energy: -92.817919 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -257.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405929 (E_RNA) where: Base-Base interactions energy: -152.392 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.185 local terms energy: -104.829789 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -19.638 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: 16 Temperature: 1.150000 Total energy: -220.872815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.872815 (E_RNA) where: Base-Base interactions energy: -133.527 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.149 local terms energy: -87.197586 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -158.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.660749 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -50.003 Base-Backbone interact. energy: 0.229 local terms energy: -77.050016 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -124.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148430 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.189 local terms energy: -70.312440 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -6.069 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -116.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.547420 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -39.401 Base-Backbone interact. energy: 0.786 local terms energy: -77.029634 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -112.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.480399 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.026 local terms energy: -64.529381 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.047302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047302 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.577 local terms energy: -122.190944 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -388.835578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.835578 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -120.809 Base-Backbone interact. energy: -1.420 local terms energy: -125.418184 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -338.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438988 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.323 local terms energy: -108.862053 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -292.799693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.799693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.799693 (E_RNA) where: Base-Base interactions energy: -191.414 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.825 local terms energy: -100.560572 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -23.180 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -226.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.748813 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -50.411 Base-Backbone interact. energy: -1.618 local terms energy: -89.139351 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -10.159 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -227.241467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.241467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.241467 (E_RNA) where: Base-Base interactions energy: -134.343 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.473 local terms energy: -92.425733 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -120.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.328285 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.326 local terms energy: -73.691582 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -127.084491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084491 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.541 local terms energy: -71.187563 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -1.873 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -107.847578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847578 (E_RNA) where: Base-Base interactions energy: -39.088 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.389 local terms energy: -68.370505 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -111.583508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.583508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.583508 (E_RNA) where: Base-Base interactions energy: -27.886 where: short stacking energy: -26.892 Base-Backbone interact. energy: -1.692 local terms energy: -82.005723 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -389.322162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322162 (E_RNA) where: Base-Base interactions energy: -265.028 where: short stacking energy: -116.597 Base-Backbone interact. energy: -0.002 local terms energy: -124.292567 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.891 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -379.074467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074467 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -114.442 Base-Backbone interact. energy: -0.000 local terms energy: -120.344058 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -18.906 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: 18 Temperature: 1.000000 Total energy: -298.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.281696 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -92.627 Base-Backbone interact. energy: 0.884 local terms energy: -112.039876 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.402 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -324.989511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989511 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.001 local terms energy: -109.900792 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -245.507848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.507848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.507848 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.395 local terms energy: -89.998641 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -17.581 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -216.940921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940921 (E_RNA) where: Base-Base interactions energy: -140.316 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.270 local terms energy: -76.355209 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -141.385164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.385164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.385164 (E_RNA) where: Base-Base interactions energy: -71.719 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.777 local terms energy: -68.889754 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -124.901138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901138 (E_RNA) where: Base-Base interactions energy: -50.188 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.519 local terms energy: -74.194117 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -122.692650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.692650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.692650 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -38.975 Base-Backbone interact. energy: 0.148 local terms energy: -71.078663 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -104.738236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.738236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.738236 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -42.152 Base-Backbone interact. energy: -0.729 local terms energy: -58.548984 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -11.639 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -390.109471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.109471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.109471 (E_RNA) where: Base-Base interactions energy: -265.640 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.205 local terms energy: -124.264357 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -387.073710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.073710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073710 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.001 local terms energy: -126.529736 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.325 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -295.923038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.923038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.923038 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.427 local terms energy: -104.606872 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -337.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288544 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.286 local terms energy: -111.817451 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -236.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497593 (E_RNA) where: Base-Base interactions energy: -149.525 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.800 local terms energy: -86.172162 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -241.013182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.013182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.013182 (E_RNA) where: Base-Base interactions energy: -153.715 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.776 local terms energy: -86.522582 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -15.409 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -140.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.361361 (E_RNA) where: Base-Base interactions energy: -61.543 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.849 local terms energy: -77.969947 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -5.560 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -127.089401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.089401 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.097 local terms energy: -82.774035 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.628 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -110.010249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.010249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.010249 (E_RNA) where: Base-Base interactions energy: -38.160 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.286 local terms energy: -71.564166 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -118.007391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.007391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.007391 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.713 local terms energy: -76.026339 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.880 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -385.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.260204 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -122.181 Base-Backbone interact. energy: -0.387 local terms energy: -115.896333 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.813 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -377.276505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.276505 (E_RNA) where: Base-Base interactions energy: -256.804 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.025 local terms energy: -120.497332 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -338.016728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.016728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016728 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -93.499 Base-Backbone interact. energy: 3.130 local terms energy: -109.238897 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -279.626301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.626301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.626301 (E_RNA) where: Base-Base interactions energy: -181.087 where: short stacking energy: -82.587 Base-Backbone interact. energy: -1.821 local terms energy: -96.718672 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -246.236866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236866 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.373 local terms energy: -92.304361 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -228.053941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.053941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.053941 (E_RNA) where: Base-Base interactions energy: -135.330 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.519 local terms energy: -92.204427 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.683 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -127.423090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.423090 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -47.566 Base-Backbone interact. energy: 3.463 local terms energy: -81.792712 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -9.152 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -131.273382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273382 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.394 local terms energy: -85.115243 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.196 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -130.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995512 (E_RNA) where: Base-Base interactions energy: -54.103 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.125 local terms energy: -76.767633 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -106.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.251004 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -30.080 Base-Backbone interact. energy: -0.155 local terms energy: -75.738683 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -402.787346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787346 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.001 local terms energy: -128.453098 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.095 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -379.140621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140621 (E_RNA) where: Base-Base interactions energy: -261.971 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.003 local terms energy: -117.167173 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.456 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -356.471714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471714 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.258 local terms energy: -120.451240 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -266.808700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.808700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.808700 (E_RNA) where: Base-Base interactions energy: -172.739 where: short stacking energy: -83.015 Base-Backbone interact. energy: -1.125 local terms energy: -92.945141 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -257.753080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.753080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.753080 (E_RNA) where: Base-Base interactions energy: -148.784 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.597 local terms energy: -108.371774 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -210.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.974543 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.030 local terms energy: -90.402227 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -189.030851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.030851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.030851 (E_RNA) where: Base-Base interactions energy: -108.668 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.193 local terms energy: -80.169590 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -124.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.215694 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.017 local terms energy: -80.560356 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -4.596 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.381662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.381662 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -25.694 Base-Backbone interact. energy: 0.173 local terms energy: -63.613561 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -11.986 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -105.228142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.228142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.228142 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.604 local terms energy: -63.386891 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -12.209 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -397.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802534 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.043 local terms energy: -124.167960 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -382.179524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.179524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.179524 (E_RNA) where: Base-Base interactions energy: -252.349 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.002 local terms energy: -129.828441 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.408 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -351.163357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.163357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.163357 (E_RNA) where: Base-Base interactions energy: -250.343 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.635 local terms energy: -100.185932 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -266.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412608 (E_RNA) where: Base-Base interactions energy: -173.155 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.806 local terms energy: -92.451036 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -256.447011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.447011 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.059 local terms energy: -102.987526 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -15.842 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -214.869720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.869720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.869720 (E_RNA) where: Base-Base interactions energy: -121.478 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.357 local terms energy: -93.034922 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -127.206458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.206458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.206458 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -36.248 Base-Backbone interact. energy: -1.533 local terms energy: -78.770844 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -130.730582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.730582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.730582 (E_RNA) where: Base-Base interactions energy: -53.127 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.289 local terms energy: -77.314685 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -106.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.380460 (E_RNA) where: Base-Base interactions energy: -32.330 where: short stacking energy: -23.092 Base-Backbone interact. energy: -0.366 local terms energy: -73.683625 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -97.501849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501849 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.472 local terms energy: -56.325907 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -1.454 tors. eta vs tors. theta energy: 4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -397.005529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.005529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.005529 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -122.979 Base-Backbone interact. energy: -1.300 local terms energy: -127.459379 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -387.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769301 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.445 local terms energy: -128.655541 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.532 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -342.418952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.418952 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.295 local terms energy: -112.869565 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -29.002 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -266.493959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.493959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.493959 (E_RNA) where: Base-Base interactions energy: -167.525 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.782 local terms energy: -98.186773 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -264.914348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.914348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.914348 (E_RNA) where: Base-Base interactions energy: -175.101 where: short stacking energy: -73.308 Base-Backbone interact. energy: 0.886 local terms energy: -90.699398 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -215.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140425 (E_RNA) where: Base-Base interactions energy: -118.301 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.418 local terms energy: -96.421582 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.291 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -122.580154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.580154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.580154 (E_RNA) where: Base-Base interactions energy: -46.820 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.574 local terms energy: -75.186043 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -123.616057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.616057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.616057 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -42.208 Base-Backbone interact. energy: -1.230 local terms energy: -79.145007 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -128.514589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.514589 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -31.268 Base-Backbone interact. energy: 0.201 local terms energy: -74.662826 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -9.339 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -104.984127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.984127 (E_RNA) where: Base-Base interactions energy: -34.694 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.254 local terms energy: -70.036889 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -393.317966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317966 (E_RNA) where: Base-Base interactions energy: -263.340 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.002 local terms energy: -129.976855 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.982 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -381.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.942692 (E_RNA) where: Base-Base interactions energy: -258.540 where: short stacking energy: -118.697 Base-Backbone interact. energy: 0.301 local terms energy: -123.703834 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -326.867805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.867805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867805 (E_RNA) where: Base-Base interactions energy: -220.459 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.533 local terms energy: -105.875856 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -256.770334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.770334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.770334 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.322 local terms energy: -101.781906 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -252.026282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026282 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -69.829 Base-Backbone interact. energy: -1.210 local terms energy: -89.345769 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -245.824154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.824154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.824154 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.487 local terms energy: -93.006425 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -173.352124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.352124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352124 (E_RNA) where: Base-Base interactions energy: -90.613 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.152 local terms energy: -82.587173 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -15.069 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -124.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.855539 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.575 local terms energy: -81.291692 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -143.254998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.254998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.254998 (E_RNA) where: Base-Base interactions energy: -81.560 where: short stacking energy: -33.756 Base-Backbone interact. energy: -1.661 local terms energy: -60.033569 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -116.943749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943749 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -35.954 Base-Backbone interact. energy: -1.217 local terms energy: -76.746613 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -400.204071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.204071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204071 (E_RNA) where: Base-Base interactions energy: -274.121 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.006 local terms energy: -126.076666 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -381.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202189 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.247 local terms energy: -120.467745 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.558 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -321.906616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.906616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906616 (E_RNA) where: Base-Base interactions energy: -216.437 where: short stacking energy: -90.625 Base-Backbone interact. energy: 0.384 local terms energy: -105.853313 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -285.307505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.307505 (E_RNA) where: Base-Base interactions energy: -186.550 where: short stacking energy: -75.755 Base-Backbone interact. energy: 1.055 local terms energy: -99.812209 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -262.770343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.770343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.770343 (E_RNA) where: Base-Base interactions energy: -169.326 where: short stacking energy: -77.074 Base-Backbone interact. energy: -1.031 local terms energy: -92.413413 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -16.201 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -262.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.572606 (E_RNA) where: Base-Base interactions energy: -162.288 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.017 local terms energy: -100.267697 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -16.188 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -125.650066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.650066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.650066 (E_RNA) where: Base-Base interactions energy: -49.107 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.513 local terms energy: -76.029749 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -191.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366934 (E_RNA) where: Base-Base interactions energy: -112.614 where: short stacking energy: -53.383 Base-Backbone interact. energy: -0.527 local terms energy: -78.225601 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -11.856 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -121.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.715204 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -49.079 Base-Backbone interact. energy: 0.126 local terms energy: -66.818810 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -114.978277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.978277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.978277 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -34.234 Base-Backbone interact. energy: 0.171 local terms energy: -76.178273 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -13.209 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -396.406019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.406019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.406019 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.404 local terms energy: -121.835625 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -393.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118639 (E_RNA) where: Base-Base interactions energy: -266.316 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.467 local terms energy: -126.335838 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -304.998711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.998711 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -89.626 Base-Backbone interact. energy: 0.335 local terms energy: -104.161702 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -311.288805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288805 (E_RNA) where: Base-Base interactions energy: -208.046 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.800 local terms energy: -102.442221 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -282.932058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932058 (E_RNA) where: Base-Base interactions energy: -181.379 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.957 local terms energy: -100.595731 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -241.360963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.360963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.360963 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.089 local terms energy: -89.855759 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -179.692430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.692430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.692430 (E_RNA) where: Base-Base interactions energy: -106.084 where: short stacking energy: -52.208 Base-Backbone interact. energy: -1.133 local terms energy: -72.475082 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -175.341232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.341232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.341232 (E_RNA) where: Base-Base interactions energy: -97.115 where: short stacking energy: -45.346 Base-Backbone interact. energy: 1.526 local terms energy: -79.751609 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -4.328 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -118.585206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.585206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.585206 (E_RNA) where: Base-Base interactions energy: -46.592 where: short stacking energy: -43.950 Base-Backbone interact. energy: -1.002 local terms energy: -70.991258 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -116.748425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748425 (E_RNA) where: Base-Base interactions energy: -39.710 where: short stacking energy: -29.740 Base-Backbone interact. energy: -0.205 local terms energy: -76.833462 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -393.686187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.686187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686187 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.288 local terms energy: -130.276967 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.904 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: 27 Temperature: 0.950000 Total energy: -387.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.890083 (E_RNA) where: Base-Base interactions energy: -268.797 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.004 local terms energy: -119.088379 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.969 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -318.591220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591220 (E_RNA) where: Base-Base interactions energy: -221.182 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.485 local terms energy: -96.924447 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -337.426065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.426065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426065 (E_RNA) where: Base-Base interactions energy: -223.822 where: short stacking energy: -85.973 Base-Backbone interact. energy: -0.111 local terms energy: -113.492500 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -299.177863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177863 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.254 local terms energy: -90.275644 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -221.548926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.548926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.548926 (E_RNA) where: Base-Base interactions energy: -136.946 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.092 local terms energy: -84.511309 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -191.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.908204 (E_RNA) where: Base-Base interactions energy: -116.317 where: short stacking energy: -49.179 Base-Backbone interact. energy: -0.161 local terms energy: -75.430719 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -116.366173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.366173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.366173 (E_RNA) where: Base-Base interactions energy: -45.912 where: short stacking energy: -32.409 Base-Backbone interact. energy: 5.531 local terms energy: -75.985367 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -113.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.910300 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.443 local terms energy: -67.523457 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -111.790458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.790458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.790458 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.220 local terms energy: -67.382163 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -6.062 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: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -392.038404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.038404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.038404 (E_RNA) where: Base-Base interactions energy: -267.531 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.006 local terms energy: -124.501607 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.833 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -385.913431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.913431 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.002 local terms energy: -124.919908 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -337.464227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.464227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.464227 (E_RNA) where: Base-Base interactions energy: -226.976 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.058 local terms energy: -110.430652 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -302.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.192337 (E_RNA) where: Base-Base interactions energy: -200.969 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.740 local terms energy: -100.482545 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -305.519506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.519506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.519506 (E_RNA) where: Base-Base interactions energy: -204.224 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.059 local terms energy: -101.237114 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.921 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -234.770226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.770226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.770226 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.278 local terms energy: -93.274321 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -206.978244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.978244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.978244 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.585 local terms energy: -82.847198 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -130.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.811085 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -40.224 Base-Backbone interact. energy: 0.628 local terms energy: -77.019142 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 0.183 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: 28 Temperature: 1.300000 Total energy: -136.164837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.164837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164837 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -41.228 Base-Backbone interact. energy: 0.098 local terms energy: -88.659292 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -101.371083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.371083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.371083 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.520 local terms energy: -62.129906 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -392.566665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566665 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.543 local terms energy: -132.162923 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -395.763165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763165 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.844 local terms energy: -125.546552 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -341.165533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.165533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.165533 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.417 local terms energy: -95.935575 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.929 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -336.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.652935 (E_RNA) where: Base-Base interactions energy: -227.964 where: short stacking energy: -92.284 Base-Backbone interact. energy: -1.141 local terms energy: -107.548421 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -304.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.583045 (E_RNA) where: Base-Base interactions energy: -195.599 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.444 local terms energy: -108.540898 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -235.874766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.874766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.874766 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -74.890 Base-Backbone interact. energy: -0.641 local terms energy: -92.304920 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -221.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.558498 (E_RNA) where: Base-Base interactions energy: -137.017 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.217 local terms energy: -84.324485 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.831 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -151.798510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.798510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.798510 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -50.180 Base-Backbone interact. energy: -0.099 local terms energy: -85.642031 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -11.252 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: 29 Temperature: 1.300000 Total energy: -108.305968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.305968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.305968 (E_RNA) where: Base-Base interactions energy: -32.288 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.287 local terms energy: -75.730735 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.916 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -100.133312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.133312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.133312 (E_RNA) where: Base-Base interactions energy: -20.742 where: short stacking energy: -14.685 Base-Backbone interact. energy: -0.549 local terms energy: -78.841923 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -394.242764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.242764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.242764 (E_RNA) where: Base-Base interactions energy: -269.779 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.046 local terms energy: -124.418337 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -392.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.518167 (E_RNA) where: Base-Base interactions energy: -267.445 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.008 local terms energy: -125.065000 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -351.462688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.462688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.462688 (E_RNA) where: Base-Base interactions energy: -234.644 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.634 local terms energy: -116.184060 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -345.939098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939098 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.076 local terms energy: -113.703791 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -304.235276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.235276 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -77.834 Base-Backbone interact. energy: -0.602 local terms energy: -106.941098 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -208.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585779 (E_RNA) where: Base-Base interactions energy: -131.481 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.308 local terms energy: -76.797741 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -274.720574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.720574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.720574 (E_RNA) where: Base-Base interactions energy: -171.387 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.076 local terms energy: -103.258247 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -111.626202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.626202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.626202 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -27.168 Base-Backbone interact. energy: 2.989 local terms energy: -76.012027 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -111.290206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290206 (E_RNA) where: Base-Base interactions energy: -52.832 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.945 local terms energy: -57.513766 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -104.566764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.566764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.566764 (E_RNA) where: Base-Base interactions energy: -57.651 where: short stacking energy: -44.606 Base-Backbone interact. energy: 1.993 local terms energy: -48.908887 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -386.874963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.874963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874963 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.060 local terms energy: -124.756802 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -382.053873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053873 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.058 local terms energy: -125.959961 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -339.238123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.238123 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.294 local terms energy: -108.566452 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -26.132 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: 31 Temperature: 1.050000 Total energy: -338.397743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.397743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.397743 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.040 local terms energy: -110.222922 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -282.535840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.535840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535840 (E_RNA) where: Base-Base interactions energy: -187.064 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.675 local terms energy: -94.796461 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -286.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.380636 (E_RNA) where: Base-Base interactions energy: -183.509 where: short stacking energy: -85.779 Base-Backbone interact. energy: 0.564 local terms energy: -103.435749 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -223.516275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.516275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.516275 (E_RNA) where: Base-Base interactions energy: -140.528 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.320 local terms energy: -82.668413 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -128.649456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.649456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.649456 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.196 local terms energy: -62.724550 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -3.677 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -113.219425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219425 (E_RNA) where: Base-Base interactions energy: -41.436 where: short stacking energy: -41.436 Base-Backbone interact. energy: -0.392 local terms energy: -71.391279 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -110.652575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652575 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -37.713 Base-Backbone interact. energy: 0.146 local terms energy: -63.166174 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -3.056 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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -396.893639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.893639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.893639 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -120.285 Base-Backbone interact. energy: 0.204 local terms energy: -124.699150 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -21.755 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -398.329020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.329020 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.787 local terms energy: -131.607019 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.743 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -347.077047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.077047 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.015 local terms energy: -112.213669 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -339.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.797695 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.040 local terms energy: -113.450763 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -25.402 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -365.060624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.060624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.060624 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -108.144 Base-Backbone interact. energy: 0.599 local terms energy: -117.728759 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.852 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -264.365925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365925 (E_RNA) where: Base-Base interactions energy: -171.493 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.058 local terms energy: -92.814879 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -231.298813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.298813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298813 (E_RNA) where: Base-Base interactions energy: -139.273 where: short stacking energy: -61.362 Base-Backbone interact. energy: -2.624 local terms energy: -89.401247 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -121.601268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601268 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.262 local terms energy: -77.465319 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -104.792182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792182 (E_RNA) where: Base-Base interactions energy: -44.947 where: short stacking energy: -32.716 Base-Backbone interact. energy: 0.632 local terms energy: -60.477957 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: 3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -110.649568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649568 (E_RNA) where: Base-Base interactions energy: -45.585 where: short stacking energy: -38.107 Base-Backbone interact. energy: -0.459 local terms energy: -64.605535 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -11.237 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -389.157960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157960 (E_RNA) where: Base-Base interactions energy: -262.793 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.044 local terms energy: -126.321144 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -21.251 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -383.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417978 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.247 local terms energy: -120.832296 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -345.951970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.951970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951970 (E_RNA) where: Base-Base interactions energy: -233.386 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.056 local terms energy: -112.509964 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -33.420 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -373.103284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103284 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.129 local terms energy: -119.252798 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -342.420974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420974 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.982 local terms energy: -96.544733 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -279.148091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.148091 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.751 local terms energy: -103.500066 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.739 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -235.349678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.349678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.349678 (E_RNA) where: Base-Base interactions energy: -144.047 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.082 local terms energy: -91.221036 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -123.631979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.631979 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -44.533 Base-Backbone interact. energy: -1.579 local terms energy: -72.665022 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -1.669 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -123.077509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.077509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.077509 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -42.472 Base-Backbone interact. energy: 1.797 local terms energy: -81.814871 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -107.489780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.489780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489780 (E_RNA) where: Base-Base interactions energy: -45.813 where: short stacking energy: -36.839 Base-Backbone interact. energy: -1.435 local terms energy: -60.241861 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.848 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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -392.209020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.209020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.209020 (E_RNA) where: Base-Base interactions energy: -271.189 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.095 local terms energy: -120.924797 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.117573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117573 (E_RNA) where: Base-Base interactions energy: -269.762 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.473 local terms energy: -121.881846 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -340.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.770845 (E_RNA) where: Base-Base interactions energy: -223.486 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.405 local terms energy: -116.880531 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -368.324852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.324852 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.721 local terms energy: -125.790295 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.413 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -335.381418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.381418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.381418 (E_RNA) where: Base-Base interactions energy: -240.680 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.103 local terms energy: -94.598697 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -250.963175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.963175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.963175 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -60.911 Base-Backbone interact. energy: -2.005 local terms energy: -84.320129 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -140.767175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.767175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.767175 (E_RNA) where: Base-Base interactions energy: -53.695 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.643 local terms energy: -86.429394 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -4.794 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -190.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.044965 (E_RNA) where: Base-Base interactions energy: -110.820 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.235 local terms energy: -78.989741 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -17.034 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -117.328848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.328848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.328848 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -23.359 Base-Backbone interact. energy: 1.111 local terms energy: -74.235144 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -14.500 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -105.706636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.706636 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -39.350 Base-Backbone interact. energy: 0.077 local terms energy: -66.433841 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -383.470805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.470805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470805 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.504 local terms energy: -124.519726 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -378.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484416 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.441 local terms energy: -122.059782 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -341.923678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.923678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923678 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -98.001 Base-Backbone interact. energy: 0.943 local terms energy: -111.345164 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -377.917244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.917244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917244 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.011 local terms energy: -121.846215 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -330.065794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.065794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.065794 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -99.597 Base-Backbone interact. energy: 0.468 local terms energy: -94.774484 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -252.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.388591 (E_RNA) where: Base-Base interactions energy: -153.318 where: short stacking energy: -66.088 Base-Backbone interact. energy: -2.189 local terms energy: -96.882467 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -16.069 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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -122.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.577632 (E_RNA) where: Base-Base interactions energy: -51.209 where: short stacking energy: -39.781 Base-Backbone interact. energy: -1.007 local terms energy: -70.362089 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -200.861233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.861233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.861233 (E_RNA) where: Base-Base interactions energy: -119.283 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.213 local terms energy: -81.365015 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -133.050580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.050580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.050580 (E_RNA) where: Base-Base interactions energy: -54.630 where: short stacking energy: -53.748 Base-Backbone interact. energy: 0.136 local terms energy: -78.556289 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -106.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.350901 (E_RNA) where: Base-Base interactions energy: -44.331 where: short stacking energy: -42.192 Base-Backbone interact. energy: -0.084 local terms energy: -61.936381 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -4.621 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: 36 Temperature: 0.900000 Total energy: -385.184381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.184381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.184381 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.093 local terms energy: -132.310886 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.316 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: 36 Temperature: 0.950000 Total energy: -386.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.187601 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.030 local terms energy: -115.182566 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -376.222281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.222281 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.032 local terms energy: -120.397749 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -333.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.826468 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.158 local terms energy: -105.236440 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -324.638136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.638136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.638136 (E_RNA) where: Base-Base interactions energy: -214.661 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.050 local terms energy: -109.927001 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -231.754288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.754288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754288 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.342 local terms energy: -75.047722 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -12.559 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -201.608578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.608578 (E_RNA) where: Base-Base interactions energy: -121.422 where: short stacking energy: -49.235 Base-Backbone interact. energy: -0.713 local terms energy: -79.474142 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -132.745398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745398 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -30.397 Base-Backbone interact. energy: 0.352 local terms energy: -76.506215 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -120.354243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354243 (E_RNA) where: Base-Base interactions energy: -45.068 where: short stacking energy: -42.912 Base-Backbone interact. energy: -0.414 local terms energy: -74.872999 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -110.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034576 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -40.147 Base-Backbone interact. energy: -0.100 local terms energy: -68.957175 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -396.575639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.575639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.575639 (E_RNA) where: Base-Base interactions energy: -274.083 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.486 local terms energy: -122.006503 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -389.059573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.059573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.059573 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.000 local terms energy: -125.026750 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -385.398104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.398104 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -120.073 Base-Backbone interact. energy: -1.618 local terms energy: -128.013064 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -330.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064544 (E_RNA) where: Base-Base interactions energy: -218.240 where: short stacking energy: -98.372 Base-Backbone interact. energy: -1.164 local terms energy: -110.660818 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -337.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.893515 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.055 local terms energy: -110.125990 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -232.194509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.194509 (E_RNA) where: Base-Base interactions energy: -145.693 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.310 local terms energy: -86.190743 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -202.140183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.140183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.140183 (E_RNA) where: Base-Base interactions energy: -116.179 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.096 local terms energy: -85.865271 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -118.375592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.375592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.375592 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.929 local terms energy: -68.687768 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -106.260348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.260348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.260348 (E_RNA) where: Base-Base interactions energy: -25.156 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.190 local terms energy: -80.914025 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -6.204 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -127.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.937020 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.599 local terms energy: -65.068159 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -388.894961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894961 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.268 local terms energy: -121.039359 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -376.681925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.681925 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.232 local terms energy: -113.083489 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -386.316217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.316217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.316217 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.765 local terms energy: -122.846169 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -328.367078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.367078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.367078 (E_RNA) where: Base-Base interactions energy: -217.507 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.165 local terms energy: -110.695585 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -271.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.956169 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -80.834 Base-Backbone interact. energy: 1.502 local terms energy: -93.099991 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -307.282903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.282903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.282903 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.269 local terms energy: -96.119468 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -27.945 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -122.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876908 (E_RNA) where: Base-Base interactions energy: -48.561 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.311 local terms energy: -74.004395 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -3.128 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -174.651255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.651255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.651255 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.210 local terms energy: -68.765221 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -116.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193709 (E_RNA) where: Base-Base interactions energy: -33.175 where: short stacking energy: -28.890 Base-Backbone interact. energy: 0.960 local terms energy: -83.978242 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -119.302084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.302084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.302084 (E_RNA) where: Base-Base interactions energy: -37.551 where: short stacking energy: -30.645 Base-Backbone interact. energy: -2.528 local terms energy: -79.222798 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -395.905337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.905337 (E_RNA) where: Base-Base interactions energy: -266.489 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.158 local terms energy: -129.258901 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.495 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -381.851930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.851930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851930 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.047 local terms energy: -117.134112 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -19.677 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -370.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.734014 (E_RNA) where: Base-Base interactions energy: -251.836 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.009 local terms energy: -118.889655 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -323.730094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.730094 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.339 local terms energy: -111.966444 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -248.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.441717 (E_RNA) where: Base-Base interactions energy: -161.603 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.242 local terms energy: -86.596281 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -301.153778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.153778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.153778 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.301 local terms energy: -106.173054 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.690 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -140.637768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.637768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.637768 (E_RNA) where: Base-Base interactions energy: -59.200 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.182 local terms energy: -81.255199 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -9.927 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -124.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.144731 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -37.632 Base-Backbone interact. energy: -0.454 local terms energy: -84.120402 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -4.860 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: 39 Temperature: 1.300000 Total energy: -131.023060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023060 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.105 local terms energy: -80.098573 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -110.856295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.856295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.856295 (E_RNA) where: Base-Base interactions energy: -40.442 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.341 local terms energy: -70.073775 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -396.007772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.007772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.007772 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.475 local terms energy: -127.139324 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -385.169860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.169860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.169860 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.309 local terms energy: -129.471849 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.740 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -361.234919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234919 (E_RNA) where: Base-Base interactions energy: -243.608 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.104 local terms energy: -117.522791 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -331.616411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.616411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.616411 (E_RNA) where: Base-Base interactions energy: -223.716 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.745 local terms energy: -108.644745 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -301.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.815923 (E_RNA) where: Base-Base interactions energy: -200.239 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.152 local terms energy: -101.424817 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -235.152014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152014 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.191 local terms energy: -92.871350 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -127.939600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.939600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.939600 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.340 local terms energy: -77.546996 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -3.878 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -129.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.451795 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -39.789 Base-Backbone interact. energy: -0.081 local terms energy: -86.044986 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -110.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.039255 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -22.417 Base-Backbone interact. energy: 0.305 local terms energy: -77.764516 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -105.173143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.173143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.173143 (E_RNA) where: Base-Base interactions energy: -44.579 where: short stacking energy: -38.020 Base-Backbone interact. energy: -0.269 local terms energy: -60.325058 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -391.399202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.399202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.399202 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.515 local terms energy: -124.155876 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -384.753252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.753252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.753252 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.293 local terms energy: -126.448994 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.272 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -377.089088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.089088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.089088 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.400 local terms energy: -121.504555 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -347.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.673679 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.306 local terms energy: -115.401728 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -322.999356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999356 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -87.177 Base-Backbone interact. energy: 2.113 local terms energy: -110.482747 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -284.927113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.927113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.927113 (E_RNA) where: Base-Base interactions energy: -202.450 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.881 local terms energy: -81.596242 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.060 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -126.916379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.916379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.916379 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -38.461 Base-Backbone interact. energy: 0.003 local terms energy: -86.804931 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -6.383 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: 41 Temperature: 1.250000 Total energy: -137.893296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.893296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.893296 (E_RNA) where: Base-Base interactions energy: -56.043 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.272 local terms energy: -81.578172 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -109.364381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.364381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.364381 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.574 local terms energy: -68.756978 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -102.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.321308 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -32.165 Base-Backbone interact. energy: 1.852 local terms energy: -66.730211 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -394.933470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.933470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.933470 (E_RNA) where: Base-Base interactions energy: -273.788 where: short stacking energy: -122.630 Base-Backbone interact. energy: 0.213 local terms energy: -121.358411 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.981 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -386.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294795 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.223 local terms energy: -120.033631 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -376.081311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.081311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.081311 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.002 local terms energy: -115.021216 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.185 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -346.785601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.785601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.785601 (E_RNA) where: Base-Base interactions energy: -232.831 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.002 local terms energy: -113.952913 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -306.520836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.520836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520836 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -68.529 Base-Backbone interact. energy: 1.244 local terms energy: -93.221450 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.133 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -312.356055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.356055 (E_RNA) where: Base-Base interactions energy: -208.817 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.003 local terms energy: -103.535964 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.752 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -152.899691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.899691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.899691 (E_RNA) where: Base-Base interactions energy: -67.077 where: short stacking energy: -38.918 Base-Backbone interact. energy: 0.749 local terms energy: -86.571256 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -17.772 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -128.183242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.183242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183242 (E_RNA) where: Base-Base interactions energy: -64.730 where: short stacking energy: -34.742 Base-Backbone interact. energy: 0.855 local terms energy: -64.308431 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -16.106 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -118.484094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.484094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.484094 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -39.055 Base-Backbone interact. energy: 0.850 local terms energy: -75.282513 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -0.233 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: 42 Temperature: 1.350000 Total energy: -107.153139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153139 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.201 local terms energy: -69.764641 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -395.031305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031305 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.099 local terms energy: -133.080846 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.324 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -370.066813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.066813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.066813 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.371 local terms energy: -122.385556 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -385.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021656 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.001 local terms energy: -126.770833 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.740 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -350.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.720839 (E_RNA) where: Base-Base interactions energy: -234.778 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.211 local terms energy: -115.731835 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -280.505073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.505073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.505073 (E_RNA) where: Base-Base interactions energy: -188.822 where: short stacking energy: -67.825 Base-Backbone interact. energy: -1.357 local terms energy: -90.326664 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -302.428233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.428233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.428233 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -94.925 Base-Backbone interact. energy: 0.360 local terms energy: -99.957828 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.594 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: 43 Temperature: 1.200000 Total energy: -137.181816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.181816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.181816 (E_RNA) where: Base-Base interactions energy: -73.965 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.250 local terms energy: -62.967106 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 3.016 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -122.540174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.540174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.540174 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -45.504 Base-Backbone interact. energy: 1.830 local terms energy: -75.948194 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -121.131988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.131988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.131988 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -42.301 Base-Backbone interact. energy: -0.160 local terms energy: -67.672302 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -119.458950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458950 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.105 local terms energy: -68.363480 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -400.737513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.737513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.737513 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.017 local terms energy: -127.329398 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.976 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: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -387.874822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874822 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.170 local terms energy: -122.015867 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -375.474961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474961 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.003 local terms energy: -124.512966 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.496 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -344.116781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.116781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.116781 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.016 local terms energy: -102.790667 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -264.638344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.638344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.638344 (E_RNA) where: Base-Base interactions energy: -172.614 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.719 local terms energy: -91.305195 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -285.298885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.298885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.298885 (E_RNA) where: Base-Base interactions energy: -189.962 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.155 local terms energy: -95.182190 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -125.986098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.986098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.986098 (E_RNA) where: Base-Base interactions energy: -52.682 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.272 local terms energy: -73.032859 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -125.985816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.985816 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -45.867 Base-Backbone interact. energy: -0.144 local terms energy: -79.974953 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -130.037078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.037078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.037078 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -42.204 Base-Backbone interact. energy: -0.430 local terms energy: -71.290785 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -1.173 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -98.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.875116 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.125 local terms energy: -62.535554 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -395.709398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.709398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.709398 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.073 local terms energy: -128.320806 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -387.070734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070734 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.011 local terms energy: -126.816957 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -33.782 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -391.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.242489 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.314 local terms energy: -124.609140 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -332.466401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.466401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.466401 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.723 local terms energy: -109.988314 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -24.097 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -281.977383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.977383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.977383 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -76.015 Base-Backbone interact. energy: -0.102 local terms energy: -95.906041 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -298.562656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.562656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.562656 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.535 local terms energy: -89.582184 where: bonds (distance) C4'-P energy: -5.981 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -141.948128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.948128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.948128 (E_RNA) where: Base-Base interactions energy: -58.263 where: short stacking energy: -50.318 Base-Backbone interact. energy: 2.211 local terms energy: -85.896187 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -120.851913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.851913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.851913 (E_RNA) where: Base-Base interactions energy: -51.118 where: short stacking energy: -50.198 Base-Backbone interact. energy: -0.219 local terms energy: -69.515700 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -135.632489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.632489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.632489 (E_RNA) where: Base-Base interactions energy: -51.842 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.484 local terms energy: -83.306957 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -115.604252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.604252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.604252 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -37.799 Base-Backbone interact. energy: -0.472 local terms energy: -75.189067 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -16.324 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -396.517080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.517080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.517080 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.487 local terms energy: -125.842515 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -388.385864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385864 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.852 local terms energy: -123.346832 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -383.443720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443720 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -113.458 Base-Backbone interact. energy: 0.485 local terms energy: -122.886473 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.681 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -337.590200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.590200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590200 (E_RNA) where: Base-Base interactions energy: -225.850 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.595 local terms energy: -111.145111 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -28.962 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: 46 Temperature: 1.100000 Total energy: -274.121515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.121515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.121515 (E_RNA) where: Base-Base interactions energy: -170.739 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.427 local terms energy: -102.955521 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -286.143243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.143243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.143243 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -83.466 Base-Backbone interact. energy: -0.076 local terms energy: -93.212554 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -22.452 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: 46 Temperature: 1.200000 Total energy: -131.766257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.766257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.766257 (E_RNA) where: Base-Base interactions energy: -45.768 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.403 local terms energy: -85.596118 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -119.271575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.271575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.271575 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -39.220 Base-Backbone interact. energy: -0.201 local terms energy: -71.961039 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -113.164405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.164405 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.148 local terms energy: -64.907458 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -106.467578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.467578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.467578 (E_RNA) where: Base-Base interactions energy: -37.423 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.713 local terms energy: -68.332177 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -1.879 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: 47 Temperature: 0.900000 Total energy: -391.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.783117 (E_RNA) where: Base-Base interactions energy: -265.756 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.000 local terms energy: -126.026554 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.980 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -392.907391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.907391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.907391 (E_RNA) where: Base-Base interactions energy: -270.930 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.000 local terms energy: -121.977119 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -376.679706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.679706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.679706 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.143 local terms energy: -117.139665 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -337.352237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.352237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352237 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -95.342 Base-Backbone interact. energy: 0.340 local terms energy: -109.222523 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -282.142659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.142659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.142659 (E_RNA) where: Base-Base interactions energy: -180.258 where: short stacking energy: -82.927 Base-Backbone interact. energy: 0.327 local terms energy: -102.211262 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -280.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.903469 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.435 local terms energy: -98.718475 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -131.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.882271 (E_RNA) where: Base-Base interactions energy: -62.862 where: short stacking energy: -29.404 Base-Backbone interact. energy: -0.873 local terms energy: -68.147833 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -0.366 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -132.514327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.514327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.514327 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -45.907 Base-Backbone interact. energy: -0.152 local terms energy: -67.912070 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -111.069877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.069877 (E_RNA) where: Base-Base interactions energy: -50.790 where: short stacking energy: -44.409 Base-Backbone interact. energy: -1.541 local terms energy: -58.738614 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -109.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.074232 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.057 local terms energy: -72.555880 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -4.432 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -392.993473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.993473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.993473 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.271 local terms energy: -129.730447 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.511 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: 48 Temperature: 0.950000 Total energy: -387.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.667085 (E_RNA) where: Base-Base interactions energy: -263.108 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.032 local terms energy: -124.526969 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -364.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396855 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -102.104 Base-Backbone interact. energy: -0.006 local terms energy: -124.159549 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -22.100 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -361.748174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.748174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.748174 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.021 local terms energy: -105.299857 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -31.259 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -289.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290637 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.149 local terms energy: -88.415164 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -272.541941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.541941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541941 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.241 local terms energy: -89.057270 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -18.629 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -133.265982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.265982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.265982 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -45.952 Base-Backbone interact. energy: 2.357 local terms energy: -81.724246 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -107.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.647320 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -31.377 Base-Backbone interact. energy: 0.475 local terms energy: -67.967689 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -125.305082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.305082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.305082 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -44.426 Base-Backbone interact. energy: -1.558 local terms energy: -79.321085 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -104.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.640851 (E_RNA) where: Base-Base interactions energy: -33.540 where: short stacking energy: -19.873 Base-Backbone interact. energy: -0.698 local terms energy: -70.402929 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 3.940 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -399.582144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.582144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.582144 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.575 local terms energy: -130.990160 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -388.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.187544 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.056 local terms energy: -132.314306 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.446 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -349.328186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.328186 (E_RNA) where: Base-Base interactions energy: -229.712 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.167 local terms energy: -119.448724 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -374.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708204 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.060 local terms energy: -122.681700 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -296.666226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.666226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.666226 (E_RNA) where: Base-Base interactions energy: -201.748 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.156 local terms energy: -94.762094 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -269.795284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.795284 (E_RNA) where: Base-Base interactions energy: -182.047 where: short stacking energy: -74.003 Base-Backbone interact. energy: -0.298 local terms energy: -87.450612 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -132.220613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.220613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.220613 (E_RNA) where: Base-Base interactions energy: -46.796 where: short stacking energy: -36.417 Base-Backbone interact. energy: -0.980 local terms energy: -84.443942 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -7.473 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -137.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.525760 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -49.696 Base-Backbone interact. energy: -0.172 local terms energy: -76.800077 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -137.919128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.919128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.919128 (E_RNA) where: Base-Base interactions energy: -57.192 where: short stacking energy: -46.263 Base-Backbone interact. energy: 0.796 local terms energy: -81.523275 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -8.948 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -111.206841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206841 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.057 local terms energy: -71.348003 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.955 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.633657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.633657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.633657 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -120.125 Base-Backbone interact. energy: -0.000 local terms energy: -133.410388 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.884 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -391.618679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618679 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.048 local terms energy: -126.359156 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.207 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -371.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043874 (E_RNA) where: Base-Base interactions energy: -247.941 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.109 local terms energy: -122.994350 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -342.534772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534772 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.122 local terms energy: -109.324956 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -293.905647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.905647 (E_RNA) where: Base-Base interactions energy: -197.064 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.978 local terms energy: -95.863862 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -294.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.985631 (E_RNA) where: Base-Base interactions energy: -200.431 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.010 local terms energy: -94.544709 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -16.495 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -128.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.577364 (E_RNA) where: Base-Base interactions energy: -52.080 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.192 local terms energy: -76.305837 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -5.872 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -128.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.436295 (E_RNA) where: Base-Base interactions energy: -55.589 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.382 local terms energy: -72.466147 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -119.523367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.523367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.523367 (E_RNA) where: Base-Base interactions energy: -43.449 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.083 local terms energy: -75.991380 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.673 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -120.593707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.593707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.593707 (E_RNA) where: Base-Base interactions energy: -40.132 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.194 local terms energy: -80.267261 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.645 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -394.995789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995789 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.593 local terms energy: -131.826816 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.662 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: 51 Temperature: 0.950000 Total energy: -379.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.445127 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.590 local terms energy: -120.207987 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -34.207 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -378.358826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358826 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.007 local terms energy: -119.647933 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -343.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047464 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.134 local terms energy: -112.252405 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -31.180 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: 51 Temperature: 1.100000 Total energy: -279.222716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.222716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.222716 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.368 local terms energy: -95.663263 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -20.118 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -287.539025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539025 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -84.669 Base-Backbone interact. energy: 1.350 local terms energy: -105.992895 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -23.474 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -131.396343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.396343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.396343 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.521 local terms energy: -88.593331 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -124.900408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.900408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.900408 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.220 local terms energy: -76.749995 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -115.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.037944 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.369 local terms energy: -73.026126 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -9.124 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -100.572700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.572700 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.449 local terms energy: -63.528566 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -6.982 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -389.567113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.567113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567113 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.030 local terms energy: -128.411284 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -393.861071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.861071 (E_RNA) where: Base-Base interactions energy: -261.264 where: short stacking energy: -123.569 Base-Backbone interact. energy: -1.128 local terms energy: -131.468161 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.797 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: 52 Temperature: 1.000000 Total energy: -387.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.700714 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -122.406 Base-Backbone interact. energy: -0.351 local terms energy: -127.221248 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.731 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -339.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.820308 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.771 local terms energy: -109.278119 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -309.516989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516989 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.060 local terms energy: -104.874456 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -267.514616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.514616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.514616 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.450 local terms energy: -104.686053 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -139.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.495538 (E_RNA) where: Base-Base interactions energy: -57.222 where: short stacking energy: -57.176 Base-Backbone interact. energy: 1.288 local terms energy: -83.561678 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -10.286 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: 52 Temperature: 1.250000 Total energy: -117.520301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.520301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.520301 (E_RNA) where: Base-Base interactions energy: -43.187 where: short stacking energy: -42.183 Base-Backbone interact. energy: -0.111 local terms energy: -74.222163 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.475 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -120.500596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.500596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.500596 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -35.310 Base-Backbone interact. energy: 0.613 local terms energy: -69.440340 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -1.991 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -96.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055667 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.350 local terms energy: -61.079626 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -385.709572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709572 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.168 local terms energy: -125.236265 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.821 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -386.649330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649330 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.074 local terms energy: -123.325010 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -387.680223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.680223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.680223 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.063 local terms energy: -126.056295 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -347.695425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.695425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.695425 (E_RNA) where: Base-Base interactions energy: -228.872 where: short stacking energy: -97.127 Base-Backbone interact. energy: -1.056 local terms energy: -117.767861 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -294.070974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.070974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.070974 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.196 local terms energy: -94.127815 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -263.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950518 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.394 local terms energy: -100.244507 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -134.799861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.799861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.799861 (E_RNA) where: Base-Base interactions energy: -58.964 where: short stacking energy: -43.934 Base-Backbone interact. energy: 0.572 local terms energy: -76.407193 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -113.303943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303943 (E_RNA) where: Base-Base interactions energy: -36.510 where: short stacking energy: -36.510 Base-Backbone interact. energy: 0.169 local terms energy: -76.962689 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -119.821109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.821109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.821109 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -46.120 Base-Backbone interact. energy: 0.031 local terms energy: -73.731560 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -120.905588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.905588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.905588 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -40.300 Base-Backbone interact. energy: 2.491 local terms energy: -76.036817 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -6.996 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -393.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795344 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -117.608 Base-Backbone interact. energy: -1.235 local terms energy: -123.713607 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.774 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -379.311452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.311452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.311452 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.004 local terms energy: -119.851798 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -347.463497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.463497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.463497 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.025 local terms energy: -120.405953 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -376.640244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640244 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -115.720 Base-Backbone interact. energy: 1.066 local terms energy: -125.375779 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -287.056166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.056166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.056166 (E_RNA) where: Base-Base interactions energy: -180.942 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.244 local terms energy: -105.870028 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.916 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -305.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.255291 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.100 local terms energy: -102.381579 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -147.267188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267188 (E_RNA) where: Base-Base interactions energy: -67.138 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.146 local terms energy: -79.982815 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -119.223244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.223244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.223244 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -30.106 Base-Backbone interact. energy: 1.036 local terms energy: -66.986085 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: 0.312 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -111.282341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.282341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.282341 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.574 local terms energy: -79.066484 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -10.754 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -116.106924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.106924 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -37.833 Base-Backbone interact. energy: 0.162 local terms energy: -64.741314 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -4.905 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -400.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609554 (E_RNA) where: Base-Base interactions energy: -261.853 where: short stacking energy: -122.493 Base-Backbone interact. energy: -1.089 local terms energy: -137.667211 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -391.388763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.388763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.388763 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.027 local terms energy: -130.843406 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -352.508441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.508441 (E_RNA) where: Base-Base interactions energy: -230.078 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.388 local terms energy: -122.041707 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -376.449337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.449337 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.034 local terms energy: -126.491555 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -308.030715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.030715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.030715 (E_RNA) where: Base-Base interactions energy: -209.592 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.141 local terms energy: -98.297606 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -25.440 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -295.539525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.539525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539525 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -75.825 Base-Backbone interact. energy: -0.170 local terms energy: -96.647947 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -17.376 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: 55 Temperature: 1.200000 Total energy: -127.594035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.594035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.594035 (E_RNA) where: Base-Base interactions energy: -58.322 where: short stacking energy: -47.982 Base-Backbone interact. energy: 2.852 local terms energy: -72.124286 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -124.328177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.328177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.328177 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.123 local terms energy: -74.975920 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -3.396 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -121.192729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192729 (E_RNA) where: Base-Base interactions energy: -49.500 where: short stacking energy: -43.388 Base-Backbone interact. energy: -0.092 local terms energy: -71.600741 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -108.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.183883 (E_RNA) where: Base-Base interactions energy: -42.608 where: short stacking energy: -27.270 Base-Backbone interact. energy: 0.527 local terms energy: -66.102866 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -3.166 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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -388.177036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177036 (E_RNA) where: Base-Base interactions energy: -258.116 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.093 local terms energy: -129.968710 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -384.441144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441144 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.061 local terms energy: -130.743511 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -370.016305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016305 (E_RNA) where: Base-Base interactions energy: -255.318 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.003 local terms energy: -114.694903 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -338.325801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.325801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.325801 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -92.407 Base-Backbone interact. energy: -1.486 local terms energy: -102.509628 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -289.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427198 (E_RNA) where: Base-Base interactions energy: -188.644 where: short stacking energy: -85.532 Base-Backbone interact. energy: 0.823 local terms energy: -101.606560 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -18.965 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -293.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.714042 (E_RNA) where: Base-Base interactions energy: -199.598 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.382 local terms energy: -93.734077 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -163.429821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.429821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.429821 (E_RNA) where: Base-Base interactions energy: -75.101 where: short stacking energy: -43.944 Base-Backbone interact. energy: -0.497 local terms energy: -87.831990 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -121.236837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.236837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.236837 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.674 local terms energy: -59.422333 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -1.942 flat angles P-C4'-P energy: -13.939 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.106252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.106252 (E_RNA) where: Base-Base interactions energy: -40.800 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.266 local terms energy: -76.040790 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: 0.395 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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -108.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.237019 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -34.068 Base-Backbone interact. energy: 1.336 local terms energy: -76.172536 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -390.184712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.184712 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.240 local terms energy: -122.155984 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.193 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -385.649655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649655 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.157 local terms energy: -127.111991 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.958 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -383.007103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007103 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -113.884 Base-Backbone interact. energy: -0.575 local terms energy: -121.641515 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -347.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.157993 (E_RNA) where: Base-Base interactions energy: -229.218 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.002 local terms energy: -117.937223 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -303.283864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.283864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283864 (E_RNA) where: Base-Base interactions energy: -199.342 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.276 local terms energy: -103.666220 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -307.427184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.427184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.427184 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -82.697 Base-Backbone interact. energy: -0.153 local terms energy: -107.295458 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -149.674946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.674946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.674946 (E_RNA) where: Base-Base interactions energy: -73.599 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.193 local terms energy: -75.882117 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -132.797408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.797408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.797408 (E_RNA) where: Base-Base interactions energy: -54.366 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.434 local terms energy: -77.997034 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -133.676120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.676120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.676120 (E_RNA) where: Base-Base interactions energy: -77.886 where: short stacking energy: -28.733 Base-Backbone interact. energy: -0.457 local terms energy: -55.332610 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -104.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.962643 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.196 local terms energy: -64.626648 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -2.286 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -397.228176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.228176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.228176 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.003 local terms energy: -126.952816 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -378.095447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095447 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -116.129 Base-Backbone interact. energy: -0.344 local terms energy: -118.153373 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -345.151245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151245 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.389 local terms energy: -117.767198 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -369.100619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.100619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.100619 (E_RNA) where: Base-Base interactions energy: -244.982 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.788 local terms energy: -123.330561 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -37.032 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -313.546544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546544 (E_RNA) where: Base-Base interactions energy: -206.338 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.040 local terms energy: -107.168341 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -289.634437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.634437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.634437 (E_RNA) where: Base-Base interactions energy: -177.970 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.014 local terms energy: -111.650515 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -121.542001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.542001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.542001 (E_RNA) where: Base-Base interactions energy: -55.267 where: short stacking energy: -41.921 Base-Backbone interact. energy: -0.171 local terms energy: -66.104080 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -7.514 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -114.922292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.922292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.922292 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.315 local terms energy: -69.691595 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -114.381035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.381035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.381035 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -38.619 Base-Backbone interact. energy: -0.377 local terms energy: -64.751921 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -107.161542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.161542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.161542 (E_RNA) where: Base-Base interactions energy: -27.805 where: short stacking energy: -25.204 Base-Backbone interact. energy: 1.493 local terms energy: -80.850278 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -397.685822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685822 (E_RNA) where: Base-Base interactions energy: -270.987 where: short stacking energy: -123.615 Base-Backbone interact. energy: 1.156 local terms energy: -127.854435 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -387.040309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.040309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.040309 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.067 local terms energy: -122.924424 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -347.207305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.207305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207305 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.090 local terms energy: -108.595732 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -370.364471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.364471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.364471 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.047 local terms energy: -116.769563 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.264 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: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -335.948996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.948996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.948996 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -102.818 Base-Backbone interact. energy: 1.907 local terms energy: -111.027562 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -31.728 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -289.810721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.810721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810721 (E_RNA) where: Base-Base interactions energy: -187.714 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.283 local terms energy: -101.813669 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -126.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821217 (E_RNA) where: Base-Base interactions energy: -50.814 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.086 local terms energy: -75.921719 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -124.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.147053 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -35.972 Base-Backbone interact. energy: -0.344 local terms energy: -84.212800 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -104.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.629029 (E_RNA) where: Base-Base interactions energy: -42.579 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.382 local terms energy: -61.667937 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 7.387 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -101.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613354 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -24.439 Base-Backbone interact. energy: -0.998 local terms energy: -65.587067 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -15.445 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -395.730680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730680 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.656 local terms energy: -124.731919 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -388.224784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.224784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224784 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.044 local terms energy: -120.002608 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -380.926501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.926501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.926501 (E_RNA) where: Base-Base interactions energy: -256.659 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.001 local terms energy: -124.266770 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -354.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186898 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.629 local terms energy: -115.959567 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -30.234 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -301.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.913755 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -85.767 Base-Backbone interact. energy: 0.522 local terms energy: -102.084118 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -320.536718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.536718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.536718 (E_RNA) where: Base-Base interactions energy: -208.652 where: short stacking energy: -89.602 Base-Backbone interact. energy: -1.172 local terms energy: -110.712734 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -137.210306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.210306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.210306 (E_RNA) where: Base-Base interactions energy: -51.690 where: short stacking energy: -37.143 Base-Backbone interact. energy: 0.399 local terms energy: -85.919544 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.558 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -127.143099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.143099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.143099 (E_RNA) where: Base-Base interactions energy: -56.149 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.147 local terms energy: -70.847364 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -9.673 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -120.258648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.258648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.258648 (E_RNA) where: Base-Base interactions energy: -56.577 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.387 local terms energy: -63.294575 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -113.070440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.070440 (E_RNA) where: Base-Base interactions energy: -34.184 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.205 local terms energy: -78.682358 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -382.315839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.315839 (E_RNA) where: Base-Base interactions energy: -254.472 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.000 local terms energy: -127.842995 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -390.946408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.946408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.946408 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.001 local terms energy: -126.036895 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -371.036478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.036478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.036478 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -116.760 Base-Backbone interact. energy: -0.378 local terms energy: -121.025945 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -354.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893564 (E_RNA) where: Base-Base interactions energy: -240.567 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.050 local terms energy: -114.277191 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -302.550246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.550246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.550246 (E_RNA) where: Base-Base interactions energy: -196.911 where: short stacking energy: -86.396 Base-Backbone interact. energy: -0.346 local terms energy: -105.293903 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -317.921484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.921484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.921484 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.698 local terms energy: -111.114310 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -122.002450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.002450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.002450 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.069 local terms energy: -79.483253 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -3.118 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -124.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.385971 (E_RNA) where: Base-Base interactions energy: -51.191 where: short stacking energy: -45.433 Base-Backbone interact. energy: -1.826 local terms energy: -71.369238 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -6.738 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -134.161569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.161569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.161569 (E_RNA) where: Base-Base interactions energy: -52.012 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.131 local terms energy: -82.018624 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -11.545 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -100.455095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.455095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.455095 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.124 local terms energy: -73.220322 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -386.736580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.736580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.736580 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.010 local terms energy: -123.350725 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -383.455941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455941 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.042 local terms energy: -118.989944 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -379.660173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660173 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.651 local terms energy: -120.717612 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -348.153357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.153357 (E_RNA) where: Base-Base interactions energy: -230.668 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.054 local terms energy: -117.431496 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -362.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782892 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.017 local terms energy: -114.438646 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -287.839606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.839606 (E_RNA) where: Base-Base interactions energy: -189.073 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.926 local terms energy: -97.840876 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -119.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.181434 (E_RNA) where: Base-Base interactions energy: -38.209 where: short stacking energy: -34.261 Base-Backbone interact. energy: 0.403 local terms energy: -81.375504 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -125.419209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.419209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.419209 (E_RNA) where: Base-Base interactions energy: -58.762 where: short stacking energy: -45.264 Base-Backbone interact. energy: 1.612 local terms energy: -68.269446 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -10.500 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -115.493794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.493794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.493794 (E_RNA) where: Base-Base interactions energy: -57.018 where: short stacking energy: -35.358 Base-Backbone interact. energy: 0.069 local terms energy: -58.544691 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -4.988 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -107.477168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477168 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.127 local terms energy: -71.186427 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -385.333261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.333261 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.004 local terms energy: -126.879051 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -389.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511029 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.018 local terms energy: -122.602480 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.961 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -383.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764940 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.153 local terms energy: -128.034923 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.578 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -365.922908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.922908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.922908 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.187 local terms energy: -111.016111 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -335.506664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506664 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.093 local terms energy: -117.859653 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -296.719069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.719069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.719069 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -89.457 Base-Backbone interact. energy: 0.201 local terms energy: -93.417604 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -134.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689691 (E_RNA) where: Base-Base interactions energy: -59.478 where: short stacking energy: -39.642 Base-Backbone interact. energy: 0.449 local terms energy: -75.661030 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -112.621890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.621890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.621890 (E_RNA) where: Base-Base interactions energy: -41.603 where: short stacking energy: -30.229 Base-Backbone interact. energy: -1.407 local terms energy: -69.611869 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -109.069304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.069304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.069304 (E_RNA) where: Base-Base interactions energy: -36.914 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.338 local terms energy: -71.817169 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -4.690 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -111.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.448031 (E_RNA) where: Base-Base interactions energy: -38.114 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.046 local terms energy: -73.288107 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -402.236500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.236500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.236500 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.002 local terms energy: -125.178613 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -385.791778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791778 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -119.476 Base-Backbone interact. energy: -0.281 local terms energy: -123.405766 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -388.495926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495926 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.522 local terms energy: -123.556830 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.216 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -371.221758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221758 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -112.430 Base-Backbone interact. energy: -0.086 local terms energy: -116.873537 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -326.599945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.599945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.599945 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -87.278 Base-Backbone interact. energy: 0.280 local terms energy: -106.517008 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -299.803748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803748 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.581 local terms energy: -100.105579 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -16.066 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -147.710114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.710114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.710114 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.514 local terms energy: -69.878951 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -121.923160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.923160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.923160 (E_RNA) where: Base-Base interactions energy: -44.093 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.560 local terms energy: -77.269814 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.624006 (E_RNA) where: Base-Base interactions energy: -39.543 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.071 local terms energy: -74.010450 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.554 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -106.179334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.179334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.179334 (E_RNA) where: Base-Base interactions energy: -46.604 where: short stacking energy: -34.294 Base-Backbone interact. energy: 0.532 local terms energy: -60.107805 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -393.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.351741 (E_RNA) where: Base-Base interactions energy: -271.030 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.013 local terms energy: -122.309461 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -381.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.966768 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.654 local terms energy: -130.679172 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -384.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.434263 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.352 local terms energy: -124.412180 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -362.193165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.193165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.193165 (E_RNA) where: Base-Base interactions energy: -246.951 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.411 local terms energy: -114.831327 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -319.842881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.842881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.842881 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.876 local terms energy: -105.379229 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -296.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854404 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.238 local terms energy: -92.655465 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -10.995 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: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -133.347488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.347488 (E_RNA) where: Base-Base interactions energy: -56.623 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.099 local terms energy: -76.625882 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -117.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.963639 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.377 local terms energy: -79.668868 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -111.073123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.073123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.073123 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -32.330 Base-Backbone interact. energy: -0.855 local terms energy: -71.359019 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -132.729933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.729933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.729933 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.774 local terms energy: -73.586312 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -393.112414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112414 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.586 local terms energy: -128.419988 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.082 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -389.150396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.150396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.150396 (E_RNA) where: Base-Base interactions energy: -269.293 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.591 local terms energy: -119.266608 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.833 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: 66 Temperature: 1.000000 Total energy: -382.556773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556773 (E_RNA) where: Base-Base interactions energy: -255.057 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.032 local terms energy: -127.467563 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.161 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -371.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.812927 (E_RNA) where: Base-Base interactions energy: -255.058 where: short stacking energy: -115.184 Base-Backbone interact. energy: 1.053 local terms energy: -117.807449 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -313.743937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743937 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.540 local terms energy: -108.995713 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -318.196499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196499 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -99.148 Base-Backbone interact. energy: -0.035 local terms energy: -95.017665 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -119.745797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.745797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.745797 (E_RNA) where: Base-Base interactions energy: -51.000 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.518 local terms energy: -68.227440 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -143.350372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.350372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.350372 (E_RNA) where: Base-Base interactions energy: -61.464 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.678 local terms energy: -81.208040 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -10.968 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -115.116660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.116660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.116660 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -36.908 Base-Backbone interact. energy: 1.025 local terms energy: -76.879543 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -8.688 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -124.389781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389781 (E_RNA) where: Base-Base interactions energy: -60.368 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.135 local terms energy: -63.886570 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -402.359692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.359692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.359692 (E_RNA) where: Base-Base interactions energy: -269.228 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.002 local terms energy: -133.129600 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -391.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428455 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.013 local terms energy: -130.982608 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -378.959236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.959236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.959236 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -107.311 Base-Backbone interact. energy: 0.405 local terms energy: -119.082581 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -364.579535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.579535 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.790 local terms energy: -120.939439 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -293.257948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.257948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257948 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -85.083 Base-Backbone interact. energy: -0.114 local terms energy: -106.717058 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -313.889216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.889216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.889216 (E_RNA) where: Base-Base interactions energy: -205.204 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.027 local terms energy: -108.658578 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -139.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.666637 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -50.779 Base-Backbone interact. energy: 0.408 local terms energy: -83.769949 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -9.491 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -133.565657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565657 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.095 local terms energy: -81.444984 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -111.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.496993 (E_RNA) where: Base-Base interactions energy: -48.082 where: short stacking energy: -32.248 Base-Backbone interact. energy: 0.378 local terms energy: -63.792858 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -98.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.833378 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.264 local terms energy: -59.541937 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -386.233577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.233577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.233577 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.296 local terms energy: -128.187843 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -37.606 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -391.810202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810202 (E_RNA) where: Base-Base interactions energy: -271.875 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.002 local terms energy: -119.932631 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -362.735271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.735271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.735271 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.023 local terms energy: -113.151236 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -367.379713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.379713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.379713 (E_RNA) where: Base-Base interactions energy: -255.155 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.034 local terms energy: -112.190649 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -331.344513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.344513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344513 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.363 local terms energy: -100.132588 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -292.623520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.623520 (E_RNA) where: Base-Base interactions energy: -199.401 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.742 local terms energy: -92.480422 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -117.209808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209808 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -24.790 Base-Backbone interact. energy: -1.082 local terms energy: -68.369295 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -8.217 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -117.539281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.539281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.539281 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -36.677 Base-Backbone interact. energy: -0.053 local terms energy: -79.357005 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -130.993870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.993870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.993870 (E_RNA) where: Base-Base interactions energy: -62.905 where: short stacking energy: -37.566 Base-Backbone interact. energy: -1.030 local terms energy: -67.058722 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -109.454182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.454182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.454182 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.847 local terms energy: -66.958571 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -389.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882411 (E_RNA) where: Base-Base interactions energy: -258.609 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.002 local terms energy: -131.271962 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -380.587419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587419 (E_RNA) where: Base-Base interactions energy: -269.014 where: short stacking energy: -119.527 Base-Backbone interact. energy: 0.013 local terms energy: -111.586243 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -382.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176211 (E_RNA) where: Base-Base interactions energy: -267.605 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.001 local terms energy: -114.570487 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -365.503637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.503637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.503637 (E_RNA) where: Base-Base interactions energy: -244.960 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.733 local terms energy: -119.811132 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -343.536908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536908 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.150 local terms energy: -120.814679 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -297.936296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.936296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.936296 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -80.085 Base-Backbone interact. energy: -1.823 local terms energy: -95.727527 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -124.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.413032 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -50.690 Base-Backbone interact. energy: 1.391 local terms energy: -75.114090 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.403 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -112.599915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.599915 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.379 local terms energy: -71.475166 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -120.069035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.069035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.069035 (E_RNA) where: Base-Base interactions energy: -42.818 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.314 local terms energy: -76.936713 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -115.437587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.437587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.437587 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.514 local terms energy: -76.237341 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -4.644 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -396.339892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.339892 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.003 local terms energy: -128.699355 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.369 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -392.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.592652 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -115.970 Base-Backbone interact. energy: -3.220 local terms energy: -134.267157 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -378.157306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157306 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.370 local terms energy: -119.430778 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -32.221 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -367.250732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.250732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.250732 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.383 local terms energy: -120.064272 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -341.526918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.526918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.526918 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.009 local terms energy: -110.318085 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -16.683 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -281.058051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.058051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.058051 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.845 local terms energy: -97.113821 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -21.545 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -125.232085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.232085 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.232 local terms energy: -80.024221 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -6.890 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -121.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.745938 (E_RNA) where: Base-Base interactions energy: -46.336 where: short stacking energy: -43.551 Base-Backbone interact. energy: -1.098 local terms energy: -74.311797 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -120.895670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.895670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.895670 (E_RNA) where: Base-Base interactions energy: -56.154 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.239 local terms energy: -64.502726 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -113.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.105613 (E_RNA) where: Base-Base interactions energy: -43.953 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.680 local terms energy: -68.472106 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: 7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -385.694222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694222 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -121.759 Base-Backbone interact. energy: -0.071 local terms energy: -124.107674 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -385.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524351 (E_RNA) where: Base-Base interactions energy: -262.037 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.632 local terms energy: -122.855452 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.438 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -378.251080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251080 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.009 local terms energy: -125.121486 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -362.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651912 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.204 local terms energy: -114.993030 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -353.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.585924 (E_RNA) where: Base-Base interactions energy: -243.469 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.021 local terms energy: -110.096488 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -301.726627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.726627 (E_RNA) where: Base-Base interactions energy: -200.429 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.150 local terms energy: -101.147325 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -24.757 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -131.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.139840 (E_RNA) where: Base-Base interactions energy: -58.026 where: short stacking energy: -30.870 Base-Backbone interact. energy: -0.456 local terms energy: -72.657472 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -120.642391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.642391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.642391 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -31.904 Base-Backbone interact. energy: 0.281 local terms energy: -69.783597 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -117.869868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.869868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.869868 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -35.401 Base-Backbone interact. energy: 0.554 local terms energy: -76.417897 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -140.866009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.866009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.866009 (E_RNA) where: Base-Base interactions energy: -60.245 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.344 local terms energy: -80.277359 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -396.020904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.020904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.020904 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.070 local terms energy: -123.578491 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -378.420631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.420631 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.041 local terms energy: -126.371902 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -32.587 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -374.985263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985263 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.005 local terms energy: -122.906822 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -367.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.974753 (E_RNA) where: Base-Base interactions energy: -251.287 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.209 local terms energy: -116.478806 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -343.073404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.073404 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.212 local terms energy: -112.734149 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -296.016601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.016601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.016601 (E_RNA) where: Base-Base interactions energy: -187.887 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.639 local terms energy: -107.490249 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -142.392363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.392363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.392363 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -50.353 Base-Backbone interact. energy: -0.194 local terms energy: -81.517805 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -3.106 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -123.594671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.594671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.594671 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.190 local terms energy: -75.212065 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -116.427133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.427133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.427133 (E_RNA) where: Base-Base interactions energy: -43.202 where: short stacking energy: -30.345 Base-Backbone interact. energy: -0.325 local terms energy: -72.900153 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: 2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -109.185044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.185044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.185044 (E_RNA) where: Base-Base interactions energy: -36.756 where: short stacking energy: -27.239 Base-Backbone interact. energy: -0.939 local terms energy: -71.490459 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -7.935 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -402.522423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.522423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.522423 (E_RNA) where: Base-Base interactions energy: -281.599 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.138 local terms energy: -120.785450 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -379.572106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.572106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.572106 (E_RNA) where: Base-Base interactions energy: -254.500 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.583 local terms energy: -124.489665 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -377.095003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095003 (E_RNA) where: Base-Base interactions energy: -250.411 where: short stacking energy: -107.759 Base-Backbone interact. energy: -0.318 local terms energy: -126.365581 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.842 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: 73 Temperature: 1.050000 Total energy: -341.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759304 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -95.978 Base-Backbone interact. energy: -1.290 local terms energy: -110.815957 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -360.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.262996 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.055 local terms energy: -118.295783 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -276.414822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.414822 (E_RNA) where: Base-Base interactions energy: -175.961 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.304 local terms energy: -100.149565 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -128.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.976106 (E_RNA) where: Base-Base interactions energy: -51.844 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.677 local terms energy: -76.454994 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -12.697 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -127.214428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.214428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.214428 (E_RNA) where: Base-Base interactions energy: -58.253 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.335 local terms energy: -68.626702 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -1.448 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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -113.673184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673184 (E_RNA) where: Base-Base interactions energy: -41.535 where: short stacking energy: -38.163 Base-Backbone interact. energy: -1.296 local terms energy: -70.842512 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -120.610443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.610443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.610443 (E_RNA) where: Base-Base interactions energy: -53.114 where: short stacking energy: -44.268 Base-Backbone interact. energy: 0.187 local terms energy: -67.683886 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -402.628653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.628653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628653 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.005 local terms energy: -133.885896 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -381.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370968 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.274 local terms energy: -121.329633 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -377.680954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.680954 (E_RNA) where: Base-Base interactions energy: -256.107 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.313 local terms energy: -121.260920 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -340.157008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157008 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.007 local terms energy: -106.569807 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -367.298615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.298615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.298615 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.192 local terms energy: -116.314284 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -276.366317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.366317 (E_RNA) where: Base-Base interactions energy: -181.162 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.354 local terms energy: -94.850472 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -15.157 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: 74 Temperature: 1.200000 Total energy: -126.519148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519148 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.125 local terms energy: -76.483524 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -134.179371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.179371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.179371 (E_RNA) where: Base-Base interactions energy: -46.301 where: short stacking energy: -45.247 Base-Backbone interact. energy: 0.176 local terms energy: -88.054023 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -122.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.263629 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -34.375 Base-Backbone interact. energy: -1.657 local terms energy: -72.907828 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -113.929753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.929753 (E_RNA) where: Base-Base interactions energy: -66.845 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.275 local terms energy: -46.810079 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -393.390636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.390636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.390636 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.492 local terms energy: -127.058451 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.605 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -379.649042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649042 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.633 local terms energy: -122.712637 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -378.572433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.572433 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.009 local terms energy: -129.202094 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.265 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -362.290841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290841 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.034 local terms energy: -120.081749 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -323.357394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.357394 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.329 local terms energy: -103.920371 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -261.706210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.706210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.706210 (E_RNA) where: Base-Base interactions energy: -176.413 where: short stacking energy: -78.389 Base-Backbone interact. energy: -0.559 local terms energy: -84.734129 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -18.977 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -132.842216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.842216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.842216 (E_RNA) where: Base-Base interactions energy: -54.771 where: short stacking energy: -38.164 Base-Backbone interact. energy: 0.949 local terms energy: -79.019547 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -7.209 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: 75 Temperature: 1.250000 Total energy: -131.502392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.502392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.502392 (E_RNA) where: Base-Base interactions energy: -58.691 where: short stacking energy: -38.249 Base-Backbone interact. energy: -1.416 local terms energy: -71.395867 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -1.402 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -125.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.176685 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.038 local terms energy: -71.700653 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -104.332363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332363 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -37.760 Base-Backbone interact. energy: -0.137 local terms energy: -64.981288 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -388.383261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.383261 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.487 local terms energy: -123.584718 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.092934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092934 (E_RNA) where: Base-Base interactions energy: -256.422 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.105 local terms energy: -127.566024 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -374.726952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.726952 (E_RNA) where: Base-Base interactions energy: -249.815 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.014 local terms energy: -124.898022 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.618 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -359.858755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.858755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.858755 (E_RNA) where: Base-Base interactions energy: -251.044 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.034 local terms energy: -108.780995 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -329.626686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.626686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.626686 (E_RNA) where: Base-Base interactions energy: -225.231 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.113 local terms energy: -104.283022 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -263.876555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.876555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.876555 (E_RNA) where: Base-Base interactions energy: -166.147 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.760 local terms energy: -96.968788 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -126.648043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.648043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.648043 (E_RNA) where: Base-Base interactions energy: -54.023 where: short stacking energy: -54.023 Base-Backbone interact. energy: -0.132 local terms energy: -72.492427 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -114.801516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.801516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.801516 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -33.528 Base-Backbone interact. energy: -0.248 local terms energy: -75.362507 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -11.233 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -120.129876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.129876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.129876 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -38.643 Base-Backbone interact. energy: -0.125 local terms energy: -73.337286 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.069 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -114.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.528117 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.974 local terms energy: -76.445925 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -389.135760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135760 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -124.891 Base-Backbone interact. energy: 3.737 local terms energy: -120.481595 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.403632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.403632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.403632 (E_RNA) where: Base-Base interactions energy: -254.614 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.020 local terms energy: -128.769992 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -384.053080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053080 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.010 local terms energy: -120.925669 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -372.912462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.912462 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.361 local terms energy: -120.896467 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -320.007783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.007783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.007783 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.618 local terms energy: -104.598431 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -284.911723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.911723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911723 (E_RNA) where: Base-Base interactions energy: -186.611 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.737 local terms energy: -97.564085 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -22.645 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: 77 Temperature: 1.200000 Total energy: -132.016723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.016723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.016723 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.321 local terms energy: -71.438165 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -133.341015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.341015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.341015 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.171 local terms energy: -80.071880 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -3.381 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: 77 Temperature: 1.300000 Total energy: -110.814777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.814777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.814777 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -24.886 Base-Backbone interact. energy: 0.079 local terms energy: -71.244509 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -111.104207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.104207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.104207 (E_RNA) where: Base-Base interactions energy: -47.500 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.482 local terms energy: -63.121515 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -402.781103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.781103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.781103 (E_RNA) where: Base-Base interactions energy: -271.875 where: short stacking energy: -122.215 Base-Backbone interact. energy: -2.558 local terms energy: -128.347530 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -15.299 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -387.645228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.645228 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.077 local terms energy: -119.210594 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -38.773 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: 78 Temperature: 1.000000 Total energy: -387.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.666828 (E_RNA) where: Base-Base interactions energy: -269.660 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.013 local terms energy: -117.994194 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -379.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.440818 (E_RNA) where: Base-Base interactions energy: -251.342 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.702 local terms energy: -127.396804 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -348.203260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.203260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.203260 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.069 local terms energy: -113.857011 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -294.141600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.141600 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.287 local terms energy: -97.794680 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -139.270320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.270320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.270320 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.240 local terms energy: -69.440176 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -114.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.822901 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -44.932 Base-Backbone interact. energy: 0.291 local terms energy: -70.143268 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -119.026576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.026576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.026576 (E_RNA) where: Base-Base interactions energy: -50.834 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.107 local terms energy: -68.086032 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -6.604 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -117.962200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.962200 (E_RNA) where: Base-Base interactions energy: -46.444 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.145 local terms energy: -71.372869 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -391.586363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586363 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.043 local terms energy: -126.828487 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -18.018 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -387.870306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.870306 (E_RNA) where: Base-Base interactions energy: -266.996 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.165 local terms energy: -120.709438 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -381.024888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.024888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.024888 (E_RNA) where: Base-Base interactions energy: -264.893 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.492 local terms energy: -115.639705 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -347.556360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.556360 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.018 local terms energy: -118.637634 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -365.180078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180078 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.037 local terms energy: -113.992896 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.007 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -297.862425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.862425 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.295 local terms energy: -88.923739 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -144.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.530622 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.551 local terms energy: -86.382947 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -6.421 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -143.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.983718 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -37.676 Base-Backbone interact. energy: 0.218 local terms energy: -81.257659 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -8.631 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -109.196486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.196486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.196486 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -39.033 Base-Backbone interact. energy: -1.295 local terms energy: -68.095410 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -128.287732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287732 (E_RNA) where: Base-Base interactions energy: -51.500 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.612 local terms energy: -76.175706 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -392.317874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317874 (E_RNA) where: Base-Base interactions energy: -267.208 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.001 local terms energy: -125.109586 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -390.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772048 (E_RNA) where: Base-Base interactions energy: -265.994 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.386 local terms energy: -124.392128 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -38.941 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -379.313396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.313396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.313396 (E_RNA) where: Base-Base interactions energy: -254.742 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.385 local terms energy: -124.186453 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -36.014 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -338.788291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.788291 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.006 local terms energy: -108.463502 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -366.928916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928916 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.015 local terms energy: -122.550979 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.209 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -315.623581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.623581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.623581 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.614 local terms energy: -102.788871 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -27.125 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: 80 Temperature: 1.200000 Total energy: -126.570674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.570674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.570674 (E_RNA) where: Base-Base interactions energy: -50.875 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.204 local terms energy: -75.490882 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.491 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -116.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.310913 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -25.832 Base-Backbone interact. energy: -0.112 local terms energy: -77.553280 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -124.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.023554 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.311 local terms energy: -72.104057 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -0.000 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -107.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818918 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.109 local terms energy: -62.861422 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -398.524188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.524188 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.245 local terms energy: -131.042425 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -391.476540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.476540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.476540 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.001 local terms energy: -121.257493 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -372.522704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522704 (E_RNA) where: Base-Base interactions energy: -253.129 where: short stacking energy: -108.667 Base-Backbone interact. energy: -0.009 local terms energy: -119.385047 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -34.259 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -373.569114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.569114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.569114 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.350 local terms energy: -119.007866 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -325.592355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.592355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.592355 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.102 local terms energy: -100.036805 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -320.255584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.255584 (E_RNA) where: Base-Base interactions energy: -215.047 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.330 local terms energy: -104.879172 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -27.352 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: 81 Temperature: 1.200000 Total energy: -117.419038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.419038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.419038 (E_RNA) where: Base-Base interactions energy: -51.208 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.753 local terms energy: -65.458512 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: 1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -111.240744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.240744 (E_RNA) where: Base-Base interactions energy: -23.172 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.129 local terms energy: -87.940015 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -105.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.774027 (E_RNA) where: Base-Base interactions energy: -29.135 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.245 local terms energy: -76.394352 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -115.681302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681302 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -45.201 Base-Backbone interact. energy: 0.694 local terms energy: -69.661802 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.125521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.125521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.125521 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.009 local terms energy: -128.578953 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -386.499777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499777 (E_RNA) where: Base-Base interactions energy: -267.695 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.958 local terms energy: -117.846770 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -380.832918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.832918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.832918 (E_RNA) where: Base-Base interactions energy: -254.874 where: short stacking energy: -114.398 Base-Backbone interact. energy: -0.001 local terms energy: -125.957454 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -371.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497593 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -109.622 Base-Backbone interact. energy: 0.509 local terms energy: -125.710982 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -325.524338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.524338 (E_RNA) where: Base-Base interactions energy: -224.594 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.490 local terms energy: -100.439963 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -23.509 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: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -290.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.092234 (E_RNA) where: Base-Base interactions energy: -188.408 where: short stacking energy: -75.209 Base-Backbone interact. energy: 0.068 local terms energy: -101.752347 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -125.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.119721 (E_RNA) where: Base-Base interactions energy: -55.003 where: short stacking energy: -33.802 Base-Backbone interact. energy: -0.283 local terms energy: -69.834227 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -119.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.812481 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.296 local terms energy: -76.170483 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -14.784 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -115.595299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595299 (E_RNA) where: Base-Base interactions energy: -43.018 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.219 local terms energy: -72.358456 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -0.323 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -98.156517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.156517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.156517 (E_RNA) where: Base-Base interactions energy: -28.359 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.488 local terms energy: -69.309860 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -390.110082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110082 (E_RNA) where: Base-Base interactions energy: -268.375 where: short stacking energy: -124.363 Base-Backbone interact. energy: -0.005 local terms energy: -121.730687 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.849 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -393.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.236142 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.002 local terms energy: -131.348681 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -383.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.830776 (E_RNA) where: Base-Base interactions energy: -253.221 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.485 local terms energy: -130.125321 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -20.837 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -359.610675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.610675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.610675 (E_RNA) where: Base-Base interactions energy: -250.547 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.005 local terms energy: -109.058476 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.711 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -331.360456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.360456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.360456 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.711 local terms energy: -103.454431 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.771 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -284.619001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.619001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.619001 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -76.836 Base-Backbone interact. energy: -1.479 local terms energy: -94.172527 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -132.826521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.826521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.826521 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -50.190 Base-Backbone interact. energy: -1.279 local terms energy: -71.746835 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -6.078 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -116.924147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.924147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.924147 (E_RNA) where: Base-Base interactions energy: -41.922 where: short stacking energy: -31.644 Base-Backbone interact. energy: -0.389 local terms energy: -74.613977 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -105.801262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.801262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.801262 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.058 local terms energy: -68.498365 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -112.798037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798037 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -35.463 Base-Backbone interact. energy: 0.891 local terms energy: -67.738256 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -2.167 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: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -385.291951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.291951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.291951 (E_RNA) where: Base-Base interactions energy: -263.519 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.692 local terms energy: -121.081351 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -33.843 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -384.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109253 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -120.086 Base-Backbone interact. energy: -0.007 local terms energy: -119.239688 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -381.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411044 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.099 local terms energy: -124.353785 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -359.893357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.893357 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.435 local terms energy: -114.554010 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -335.710002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.710002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.710002 (E_RNA) where: Base-Base interactions energy: -232.264 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.111 local terms energy: -103.335115 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -320.608532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.608532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.608532 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -88.095 Base-Backbone interact. energy: 0.235 local terms energy: -115.233835 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -146.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.696801 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.082 local terms energy: -77.546780 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -116.227685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.227685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.227685 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -24.448 Base-Backbone interact. energy: 0.818 local terms energy: -74.178272 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -9.644 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -116.622813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.622813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.622813 (E_RNA) where: Base-Base interactions energy: -40.804 where: short stacking energy: -38.953 Base-Backbone interact. energy: 1.880 local terms energy: -77.699101 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -113.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.421441 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.387 local terms energy: -68.918397 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -400.492748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.492748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.492748 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -129.420 Base-Backbone interact. energy: -1.140 local terms energy: -121.877456 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -391.654560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654560 (E_RNA) where: Base-Base interactions energy: -266.600 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.419 local terms energy: -124.636130 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -36.104 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -387.881935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.881935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.881935 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -124.494 Base-Backbone interact. energy: -1.266 local terms energy: -124.270006 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -353.001757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001757 (E_RNA) where: Base-Base interactions energy: -239.654 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.485 local terms energy: -112.863521 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.397 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -355.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671303 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.671 local terms energy: -104.277138 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -264.908279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.908279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.908279 (E_RNA) where: Base-Base interactions energy: -192.907 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.323 local terms energy: -71.678632 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -134.916849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.916849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.916849 (E_RNA) where: Base-Base interactions energy: -57.251 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.288 local terms energy: -77.377894 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -124.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.403348 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.441 local terms energy: -75.240308 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -119.815762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.815762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.815762 (E_RNA) where: Base-Base interactions energy: -46.902 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.095 local terms energy: -72.818602 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -105.053433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.053433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.053433 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.350 local terms energy: -72.435163 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -388.580858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.580858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.580858 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -112.505 Base-Backbone interact. energy: -2.185 local terms energy: -125.758612 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -33.404 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -400.559236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.559236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.559236 (E_RNA) where: Base-Base interactions energy: -268.999 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.221 local terms energy: -131.339109 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -383.593328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.593328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.593328 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.163 local terms energy: -120.468464 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -345.831885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.831885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.831885 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.006 local terms energy: -103.863954 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -357.062356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.062356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062356 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.094 local terms energy: -114.075439 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -278.128377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.128377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.128377 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -81.229 Base-Backbone interact. energy: -1.555 local terms energy: -89.373968 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -130.196268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.196268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.196268 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -45.081 Base-Backbone interact. energy: -1.797 local terms energy: -83.318725 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -146.327222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.327222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.327222 (E_RNA) where: Base-Base interactions energy: -54.838 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.027 local terms energy: -91.462285 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -105.044353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.044353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.044353 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.090 local terms energy: -69.302254 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.305110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.305110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.305110 (E_RNA) where: Base-Base interactions energy: -44.083 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.172 local terms energy: -74.050606 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -394.483562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.483562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483562 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -119.313 Base-Backbone interact. energy: 0.180 local terms energy: -128.842917 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -381.798565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798565 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.399 local terms energy: -110.929732 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.620 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -368.672395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.672395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.672395 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.493 local terms energy: -111.561003 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -375.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.913243 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.056 local terms energy: -123.932130 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -337.843988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.843988 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.161 local terms energy: -112.163865 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -29.179 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -247.500655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.500655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.500655 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.588 local terms energy: -89.502782 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -16.179 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -116.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.763781 (E_RNA) where: Base-Base interactions energy: -45.588 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.193 local terms energy: -70.982785 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -140.007008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.007008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.007008 (E_RNA) where: Base-Base interactions energy: -55.134 where: short stacking energy: -54.588 Base-Backbone interact. energy: 0.139 local terms energy: -85.011451 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -134.935778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.935778 (E_RNA) where: Base-Base interactions energy: -57.345 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.112 local terms energy: -77.479424 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -115.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.963767 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -46.094 Base-Backbone interact. energy: 1.523 local terms energy: -70.212199 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -390.592227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.592227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.592227 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.080 local terms energy: -121.551570 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -34.256 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: 88 Temperature: 0.950000 Total energy: -390.258765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.258765 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.001 local terms energy: -128.778362 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.244 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -374.500531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.500531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.500531 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.019 local terms energy: -120.042759 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -370.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.566999 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.019 local terms energy: -112.725874 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -332.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.638461 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -88.436 Base-Backbone interact. energy: -1.105 local terms energy: -101.625829 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -248.727909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.727909 (E_RNA) where: Base-Base interactions energy: -152.948 where: short stacking energy: -69.474 Base-Backbone interact. energy: 0.903 local terms energy: -96.682042 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -133.946451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.946451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.946451 (E_RNA) where: Base-Base interactions energy: -52.220 where: short stacking energy: -48.456 Base-Backbone interact. energy: 1.786 local terms energy: -83.512700 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -16.902 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -114.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.814342 (E_RNA) where: Base-Base interactions energy: -46.764 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.419 local terms energy: -67.631426 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -127.520190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.520190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520190 (E_RNA) where: Base-Base interactions energy: -51.899 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.221 local terms energy: -75.400305 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -103.931893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.931893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.931893 (E_RNA) where: Base-Base interactions energy: -41.104 where: short stacking energy: -32.767 Base-Backbone interact. energy: 0.894 local terms energy: -63.722122 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: 2.648 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -393.248035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248035 (E_RNA) where: Base-Base interactions energy: -267.878 where: short stacking energy: -117.698 Base-Backbone interact. energy: -1.200 local terms energy: -124.169937 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -388.629192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629192 (E_RNA) where: Base-Base interactions energy: -261.691 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.374 local terms energy: -126.564561 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.883829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.883829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.883829 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -116.272 Base-Backbone interact. energy: -1.575 local terms energy: -122.468832 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -378.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305203 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.006 local terms energy: -123.331050 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -338.009684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.009684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.009684 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -104.667 Base-Backbone interact. energy: 1.035 local terms energy: -107.391623 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -26.947 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -236.064587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.064587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.064587 (E_RNA) where: Base-Base interactions energy: -139.757 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.106 local terms energy: -96.201115 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -17.014 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -137.380646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.380646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.380646 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -23.886 Base-Backbone interact. energy: 0.761 local terms energy: -76.390650 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -124.221031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.221031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.221031 (E_RNA) where: Base-Base interactions energy: -43.026 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.442 local terms energy: -80.752944 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -111.795607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.795607 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.342 local terms energy: -67.742862 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -1.620 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -106.177268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.177268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.177268 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.459 local terms energy: -68.328762 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -3.481 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -391.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950167 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.058 local terms energy: -125.734581 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -36.151 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -383.735699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.735699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.735699 (E_RNA) where: Base-Base interactions energy: -266.579 where: short stacking energy: -120.538 Base-Backbone interact. energy: 1.745 local terms energy: -118.902220 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -377.757333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757333 (E_RNA) where: Base-Base interactions energy: -254.747 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.649 local terms energy: -122.361057 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -375.913601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.913601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.913601 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.247 local terms energy: -121.408951 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -319.326466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.326466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.326466 (E_RNA) where: Base-Base interactions energy: -220.551 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.323 local terms energy: -98.452621 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -25.359 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -275.496589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.496589 (E_RNA) where: Base-Base interactions energy: -173.330 where: short stacking energy: -67.670 Base-Backbone interact. energy: -1.219 local terms energy: -100.947808 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -205.318503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.318503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318503 (E_RNA) where: Base-Base interactions energy: -116.418 where: short stacking energy: -70.465 Base-Backbone interact. energy: 0.054 local terms energy: -88.953881 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -130.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.668507 (E_RNA) where: Base-Base interactions energy: -57.355 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.742 local terms energy: -72.570676 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -115.686200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.686200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.686200 (E_RNA) where: Base-Base interactions energy: -46.524 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.591 local terms energy: -68.570532 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.758926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.758926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.758926 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -45.241 Base-Backbone interact. energy: -0.227 local terms energy: -74.290888 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -393.238783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.238783 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -113.352 Base-Backbone interact. energy: -2.419 local terms energy: -128.737498 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -389.047785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.047785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047785 (E_RNA) where: Base-Base interactions energy: -268.574 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.556 local terms energy: -119.917499 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -37.193 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -374.255256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255256 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.044 local terms energy: -123.463747 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -16.818 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -367.357469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357469 (E_RNA) where: Base-Base interactions energy: -249.259 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.161 local terms energy: -117.937403 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -334.418553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.418553 (E_RNA) where: Base-Base interactions energy: -227.424 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.111 local terms energy: -106.883309 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -258.382613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.382613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382613 (E_RNA) where: Base-Base interactions energy: -165.403 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.433 local terms energy: -92.546626 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -17.623 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: 91 Temperature: 1.200000 Total energy: -187.498679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.498679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.498679 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -56.448 Base-Backbone interact. energy: -1.212 local terms energy: -92.392011 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -146.168011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.168011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.168011 (E_RNA) where: Base-Base interactions energy: -79.256 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.734 local terms energy: -66.178518 where: bonds (distance) C4'-P energy: -9.252 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -130.901077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.901077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.901077 (E_RNA) where: Base-Base interactions energy: -56.902 where: short stacking energy: -41.117 Base-Backbone interact. energy: 1.336 local terms energy: -75.335041 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -113.246243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.246243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.246243 (E_RNA) where: Base-Base interactions energy: -43.565 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.575 local terms energy: -69.106606 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -6.020 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -382.749566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.749566 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -117.523 Base-Backbone interact. energy: -2.003 local terms energy: -124.107074 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.853 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -380.721494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.721494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.721494 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.051 local terms energy: -119.766051 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.999 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -380.170684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170684 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.100 local terms energy: -117.117175 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.380 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -374.793994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.793994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.793994 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -106.431 Base-Backbone interact. energy: 1.603 local terms energy: -126.182121 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -331.802607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.802607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.802607 (E_RNA) where: Base-Base interactions energy: -226.076 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.555 local terms energy: -105.170836 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -278.136094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.136094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136094 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -84.408 Base-Backbone interact. energy: 2.060 local terms energy: -99.243017 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -141.438162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438162 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.236 local terms energy: -77.555459 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -178.268093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.268093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.268093 (E_RNA) where: Base-Base interactions energy: -100.115 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.187 local terms energy: -77.965887 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -122.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.054992 (E_RNA) where: Base-Base interactions energy: -51.181 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.278 local terms energy: -70.596195 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -103.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.551386 (E_RNA) where: Base-Base interactions energy: -47.041 where: short stacking energy: -32.395 Base-Backbone interact. energy: -1.315 local terms energy: -55.194996 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -391.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.568112 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.003 local terms energy: -127.222256 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -383.595164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595164 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.044 local terms energy: -117.942043 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -374.566623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.566623 (E_RNA) where: Base-Base interactions energy: -253.155 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.232 local terms energy: -121.179896 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -365.776331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.776331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.776331 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.355 local terms energy: -123.503025 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -335.560897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.560897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.560897 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -89.593 Base-Backbone interact. energy: 0.847 local terms energy: -114.205615 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -269.167585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167585 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.100 local terms energy: -86.322039 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -16.208 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -146.276678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.276678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.276678 (E_RNA) where: Base-Base interactions energy: -67.994 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.199 local terms energy: -78.083900 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -8.289 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: 93 Temperature: 1.250000 Total energy: -193.766410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.766410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.766410 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -58.940 Base-Backbone interact. energy: -1.418 local terms energy: -76.182665 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -127.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.802519 (E_RNA) where: Base-Base interactions energy: -71.124 where: short stacking energy: -33.080 Base-Backbone interact. energy: 0.425 local terms energy: -57.103852 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -102.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.624517 (E_RNA) where: Base-Base interactions energy: -29.342 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.750 local terms energy: -72.533168 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -399.060257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.060257 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -113.321 Base-Backbone interact. energy: -1.657 local terms energy: -126.818164 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -380.931309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931309 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.856 local terms energy: -119.093976 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -381.062197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062197 (E_RNA) where: Base-Base interactions energy: -252.511 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.299 local terms energy: -128.252184 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.405 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -360.870493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870493 (E_RNA) where: Base-Base interactions energy: -241.185 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.010 local terms energy: -119.675059 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -333.492062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.492062 (E_RNA) where: Base-Base interactions energy: -224.004 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.181 local terms energy: -109.307158 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -248.178615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.178615 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -84.428 Base-Backbone interact. energy: -0.550 local terms energy: -79.601693 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -202.805283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.805283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.805283 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -58.119 Base-Backbone interact. energy: 0.574 local terms energy: -81.285265 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -127.149093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.149093 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.516 local terms energy: -77.071609 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -129.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.922975 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -42.263 Base-Backbone interact. energy: 4.067 local terms energy: -65.740822 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -3.078 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: 94 Temperature: 1.350000 Total energy: -120.360257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.360257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.360257 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -35.384 Base-Backbone interact. energy: 0.054 local terms energy: -71.399768 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -390.665778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.665778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.665778 (E_RNA) where: Base-Base interactions energy: -271.331 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.728 local terms energy: -118.607159 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -385.130264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.130264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130264 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.530 local terms energy: -123.980481 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -375.236892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236892 (E_RNA) where: Base-Base interactions energy: -257.432 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.680 local terms energy: -117.124454 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.283 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -355.731324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.731324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.731324 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.182 local terms energy: -117.369365 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -19.757 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -337.683728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.683728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.683728 (E_RNA) where: Base-Base interactions energy: -233.933 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.083 local terms energy: -103.667423 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -307.085509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.085509 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.112 local terms energy: -95.654232 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.233 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -190.436353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.436353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.436353 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.283 local terms energy: -98.279790 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -146.041780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.041780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.041780 (E_RNA) where: Base-Base interactions energy: -74.010 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.047 local terms energy: -71.984245 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -3.565 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -121.777003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.777003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.777003 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.398 local terms energy: -77.336878 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -132.367812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.367812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.367812 (E_RNA) where: Base-Base interactions energy: -61.455 where: short stacking energy: -39.803 Base-Backbone interact. energy: 0.352 local terms energy: -71.264961 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -393.561788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.561788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.561788 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.137 local terms energy: -121.994236 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -36.857 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -388.612204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.612204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.612204 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.017 local terms energy: -126.034159 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -367.122518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.122518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122518 (E_RNA) where: Base-Base interactions energy: -247.888 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.005 local terms energy: -119.230103 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -366.314834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.314834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.314834 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.810 local terms energy: -113.255571 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -317.372344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372344 (E_RNA) where: Base-Base interactions energy: -215.613 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.108 local terms energy: -101.651848 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -8.350 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -340.685889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.685889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.685889 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.474 local terms energy: -109.824544 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -186.313314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.313314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.313314 (E_RNA) where: Base-Base interactions energy: -103.482 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.251 local terms energy: -82.580591 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -8.440 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -116.085564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085564 (E_RNA) where: Base-Base interactions energy: -57.452 where: short stacking energy: -36.807 Base-Backbone interact. energy: 0.497 local terms energy: -59.130554 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: 9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -114.510554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.510554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.510554 (E_RNA) where: Base-Base interactions energy: -44.093 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.902 local terms energy: -69.515273 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -0.043 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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -116.846529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.846529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.846529 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -44.425 Base-Backbone interact. energy: 3.077 local terms energy: -75.498675 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -400.953788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.953788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.953788 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.003 local terms energy: -127.022495 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.610 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -386.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763845 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.055 local terms energy: -124.750321 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -378.756847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.756847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.756847 (E_RNA) where: Base-Base interactions energy: -267.704 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.984 local terms energy: -110.068737 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -370.142374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142374 (E_RNA) where: Base-Base interactions energy: -251.084 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.180 local terms energy: -118.877928 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -326.724276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.724276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724276 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.150 local terms energy: -102.157573 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -29.379 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -332.409836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.409836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.409836 (E_RNA) where: Base-Base interactions energy: -220.506 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.312 local terms energy: -111.591983 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -208.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.995285 (E_RNA) where: Base-Base interactions energy: -124.923 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.048 local terms energy: -84.024236 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.367 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -128.695572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.695572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.695572 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -37.397 Base-Backbone interact. energy: -0.658 local terms energy: -79.056615 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -115.346421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.346421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.346421 (E_RNA) where: Base-Base interactions energy: -48.431 where: short stacking energy: -46.113 Base-Backbone interact. energy: 1.967 local terms energy: -68.882442 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -108.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.676337 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.214 local terms energy: -64.374361 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -389.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729001 (E_RNA) where: Base-Base interactions energy: -262.622 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.015 local terms energy: -127.091973 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.824 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: 98 Temperature: 0.950000 Total energy: -387.545970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.545970 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.474 local terms energy: -122.699534 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -385.463043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463043 (E_RNA) where: Base-Base interactions energy: -262.252 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.049 local terms energy: -123.161543 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -367.051599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.051599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.051599 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.107 local terms energy: -117.982789 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.974 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -336.850976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.850976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.850976 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -102.563 Base-Backbone interact. energy: 0.199 local terms energy: -107.162487 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -328.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.158646 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.382 local terms energy: -97.126518 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -192.560205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.560205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.560205 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -48.119 Base-Backbone interact. energy: 1.967 local terms energy: -95.697714 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -5.114 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -151.402125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.402125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.402125 (E_RNA) where: Base-Base interactions energy: -83.662 where: short stacking energy: -42.412 Base-Backbone interact. energy: -0.324 local terms energy: -67.415691 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -127.180477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.180477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.180477 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.353 local terms energy: -79.367125 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -118.349644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.349644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.349644 (E_RNA) where: Base-Base interactions energy: -46.771 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.304 local terms energy: -71.274398 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.079 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -397.017563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.017563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.017563 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.034 local terms energy: -136.201982 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -21.467 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -389.621566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.621566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.621566 (E_RNA) where: Base-Base interactions energy: -265.440 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.001 local terms energy: -124.180675 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.017028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017028 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.003 local terms energy: -114.408149 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -380.720978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720978 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.001 local terms energy: -123.039672 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.383 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -319.277460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277460 (E_RNA) where: Base-Base interactions energy: -214.705 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.300 local terms energy: -104.272487 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -331.713916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713916 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -93.602 Base-Backbone interact. energy: 2.827 local terms energy: -110.944764 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -187.398317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.398317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.398317 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.184 local terms energy: -87.333815 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -14.096 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -164.456907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.456907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456907 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.440 local terms energy: -86.319760 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -115.110799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.110799 (E_RNA) where: Base-Base interactions energy: -47.061 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.217 local terms energy: -67.833393 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -112.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.671457 (E_RNA) where: Base-Base interactions energy: -37.992 where: short stacking energy: -35.559 Base-Backbone interact. energy: -0.279 local terms energy: -74.400079 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -7.846 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -383.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.239073 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.001 local terms energy: -116.342552 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -385.737580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.737580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.737580 (E_RNA) where: Base-Base interactions energy: -261.202 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.307 local terms energy: -124.228581 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -376.532315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.532315 (E_RNA) where: Base-Base interactions energy: -262.512 where: short stacking energy: -110.004 Base-Backbone interact. energy: -0.632 local terms energy: -113.388063 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -10.548 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -368.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.627433 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.019 local terms energy: -123.444115 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -332.674429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.674429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.674429 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.090 local terms energy: -107.657443 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -315.283543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.283543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283543 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.448 local terms energy: -96.717243 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -180.641206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.641206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.641206 (E_RNA) where: Base-Base interactions energy: -95.398 where: short stacking energy: -54.355 Base-Backbone interact. energy: 0.456 local terms energy: -85.699196 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -196.990117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.990117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.990117 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -54.965 Base-Backbone interact. energy: -1.032 local terms energy: -81.514605 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -11.781 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -108.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.832253 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -33.350 Base-Backbone interact. energy: -0.787 local terms energy: -71.265658 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: 3.002 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -111.096836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096836 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -25.966 Base-Backbone interact. energy: 0.204 local terms energy: -77.160030 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -392.452728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.452728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452728 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.143 local terms energy: -128.483008 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -40.386 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -379.634119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.634119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634119 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.675 local terms energy: -114.886986 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -385.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.562316 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -116.766 Base-Backbone interact. energy: -1.599 local terms energy: -123.418962 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.162 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -371.650262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650262 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.001 local terms energy: -123.483809 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.067 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -329.483447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.483447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483447 (E_RNA) where: Base-Base interactions energy: -213.053 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.044 local terms energy: -116.387060 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -334.497512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.497512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.497512 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.260 local terms energy: -108.269443 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -182.719436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.719436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.719436 (E_RNA) where: Base-Base interactions energy: -95.585 where: short stacking energy: -59.651 Base-Backbone interact. energy: -1.282 local terms energy: -85.852078 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -11.019 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -127.539154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.539154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.539154 (E_RNA) where: Base-Base interactions energy: -51.476 where: short stacking energy: -41.353 Base-Backbone interact. energy: 0.472 local terms energy: -76.535409 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -125.636944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.636944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.636944 (E_RNA) where: Base-Base interactions energy: -41.716 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.327 local terms energy: -83.593949 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -10.951 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -104.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334978 (E_RNA) where: Base-Base interactions energy: -30.812 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.228 local terms energy: -73.294996 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -393.663201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663201 (E_RNA) where: Base-Base interactions energy: -272.087 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.653 local terms energy: -120.923276 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -372.168474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.168474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.168474 (E_RNA) where: Base-Base interactions energy: -246.910 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.350 local terms energy: -124.909284 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -32.384 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -382.074048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.074048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.074048 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.021 local terms energy: -116.649663 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.362 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -374.413657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413657 (E_RNA) where: Base-Base interactions energy: -261.112 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.006 local terms energy: -113.296463 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -348.188473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.188473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.188473 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.380 local terms energy: -99.942174 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -331.953470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.953470 (E_RNA) where: Base-Base interactions energy: -226.365 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.076 local terms energy: -105.512018 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -179.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.966390 (E_RNA) where: Base-Base interactions energy: -94.307 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.040 local terms energy: -85.619200 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -11.304 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -124.075421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075421 (E_RNA) where: Base-Base interactions energy: -51.721 where: short stacking energy: -34.897 Base-Backbone interact. energy: 1.573 local terms energy: -73.927920 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -133.152380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152380 (E_RNA) where: Base-Base interactions energy: -51.744 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.512 local terms energy: -80.896230 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -8.984 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -115.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.165396 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.121 local terms energy: -71.219926 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -394.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866676 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.028 local terms energy: -130.883401 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.530 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: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -391.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.502159 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.149 local terms energy: -134.591902 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -368.745161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745161 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.063 local terms energy: -116.339123 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -379.783689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783689 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.006 local terms energy: -117.080830 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.030 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -350.440639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440639 (E_RNA) where: Base-Base interactions energy: -245.520 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.071 local terms energy: -104.849228 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -338.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.615711 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.102 local terms energy: -111.092493 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -174.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.969337 (E_RNA) where: Base-Base interactions energy: -88.433 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.059 local terms energy: -86.476470 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -136.078492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.078492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.078492 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.142 local terms energy: -75.167518 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -121.368919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.368919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.368919 (E_RNA) where: Base-Base interactions energy: -54.149 where: short stacking energy: -48.647 Base-Backbone interact. energy: 0.378 local terms energy: -67.598130 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -102.094831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.094831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.094831 (E_RNA) where: Base-Base interactions energy: -29.238 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.423 local terms energy: -72.433542 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: 1.182 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -392.774712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.774712 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -120.936 Base-Backbone interact. energy: 0.157 local terms energy: -125.542296 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -377.339973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.339973 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.086 local terms energy: -124.427388 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -373.604127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.604127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.604127 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.911 local terms energy: -114.369517 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -376.812081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.812081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.812081 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -110.567 Base-Backbone interact. energy: 0.151 local terms energy: -118.855266 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.972 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -335.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970838 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.435 local terms energy: -107.965208 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -351.004549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.004549 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.038 local terms energy: -108.962387 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -140.018797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.018797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.018797 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.493 local terms energy: -81.441732 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -9.398 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -114.131468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.131468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.131468 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -35.491 Base-Backbone interact. energy: 0.025 local terms energy: -66.199633 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.658 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -115.065918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.065918 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -37.811 Base-Backbone interact. energy: -1.117 local terms energy: -65.146699 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -112.357865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.357865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.357865 (E_RNA) where: Base-Base interactions energy: -34.040 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.142 local terms energy: -78.175512 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -10.630 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -388.593204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.593204 (E_RNA) where: Base-Base interactions energy: -264.301 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.365 local terms energy: -123.927593 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -38.327 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -385.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.240810 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.282 local terms energy: -124.191353 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -377.220445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220445 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -113.115 Base-Backbone interact. energy: -2.206 local terms energy: -115.252619 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -379.576390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576390 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.610 local terms energy: -122.129850 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.537 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -326.839643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839643 (E_RNA) where: Base-Base interactions energy: -226.683 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.094 local terms energy: -100.062832 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -325.820639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.820639 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -97.054 Base-Backbone interact. energy: 1.303 local terms energy: -105.729176 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -26.536 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: 105 Temperature: 1.200000 Total energy: -125.487350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.487350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.487350 (E_RNA) where: Base-Base interactions energy: -47.299 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.305 local terms energy: -77.883793 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -127.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945934 (E_RNA) where: Base-Base interactions energy: -50.974 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.262 local terms energy: -76.710796 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -109.388747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388747 (E_RNA) where: Base-Base interactions energy: -40.117 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.375 local terms energy: -68.896551 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -106.321931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321931 (E_RNA) where: Base-Base interactions energy: -34.265 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.560 local terms energy: -71.497044 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -394.190083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.190083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190083 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -120.462 Base-Backbone interact. energy: -0.631 local terms energy: -124.673884 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -14.330 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -396.673028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.673028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.673028 (E_RNA) where: Base-Base interactions energy: -267.099 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.337 local terms energy: -129.236896 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -378.354826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.354826 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.007 local terms energy: -120.868201 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -369.840593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.840593 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -112.202 Base-Backbone interact. energy: -0.041 local terms energy: -120.706741 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -341.245843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.245843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.245843 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.170 local terms energy: -108.642278 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -28.398 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -315.380331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.380331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.380331 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.067 local terms energy: -105.210006 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.363 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -129.305134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.305134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.305134 (E_RNA) where: Base-Base interactions energy: -58.380 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.198 local terms energy: -70.727360 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -3.473 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -134.415519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.415519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.415519 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.237 local terms energy: -88.814874 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -5.457 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: 106 Temperature: 1.300000 Total energy: -129.946766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946766 (E_RNA) where: Base-Base interactions energy: -43.820 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.087 local terms energy: -86.040077 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -7.625 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: 106 Temperature: 1.350000 Total energy: -104.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362668 (E_RNA) where: Base-Base interactions energy: -37.557 where: short stacking energy: -32.144 Base-Backbone interact. energy: 0.549 local terms energy: -67.354376 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -398.764790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.764790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.764790 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -121.061 Base-Backbone interact. energy: -1.653 local terms energy: -126.964830 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -383.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287784 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -115.449 Base-Backbone interact. energy: 0.027 local terms energy: -122.279167 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -380.804054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.804054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804054 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.626 local terms energy: -122.006147 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.390 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -362.778860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.778860 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.083 local terms energy: -104.489055 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -331.454648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.454648 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.021 local terms energy: -104.676288 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -28.154 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -316.574364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.574364 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.783 local terms energy: -101.968575 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -138.740296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.740296 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.038 local terms energy: -94.522762 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -138.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.030279 (E_RNA) where: Base-Base interactions energy: -56.923 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.077 local terms energy: -81.030010 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -106.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.921316 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.372 local terms energy: -65.375054 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -108.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.556733 (E_RNA) where: Base-Base interactions energy: -30.515 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.366 local terms energy: -77.675764 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -394.901971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901971 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.019 local terms energy: -127.416522 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.709 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -384.542236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.542236 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.011 local terms energy: -127.442438 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -380.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399281 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.633 local terms energy: -118.178400 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -377.531675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.531675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.531675 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.452 local terms energy: -116.952429 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -15.195 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -336.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066441 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -107.528 Base-Backbone interact. energy: 0.074 local terms energy: -108.821638 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -15.861 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -329.030421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.030421 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -87.609 Base-Backbone interact. energy: -0.120 local terms energy: -108.094617 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.913 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -138.078793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.078793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.078793 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -43.058 Base-Backbone interact. energy: -1.416 local terms energy: -76.425863 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -160.254655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254655 (E_RNA) where: Base-Base interactions energy: -88.822 where: short stacking energy: -49.380 Base-Backbone interact. energy: 3.596 local terms energy: -75.028597 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -125.093263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.093263 (E_RNA) where: Base-Base interactions energy: -57.954 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.830 local terms energy: -66.308747 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -1.699 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -101.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.904709 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.863 local terms energy: -68.796457 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -7.602 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -395.607367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.607367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.607367 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.284 local terms energy: -126.924967 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.413 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -390.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588103 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.785 local terms energy: -130.574747 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -380.383698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383698 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.002 local terms energy: -123.228809 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -362.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.182659 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.002 local terms energy: -123.863614 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -349.240854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.240854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.240854 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.831 local terms energy: -109.405255 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -330.427316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427316 (E_RNA) where: Base-Base interactions energy: -215.304 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.321 local terms energy: -114.802119 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -136.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.165342 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -56.317 Base-Backbone interact. energy: 0.600 local terms energy: -72.180004 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -184.492478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.492478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.492478 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -54.081 Base-Backbone interact. energy: 0.594 local terms energy: -82.837382 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -11.207 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -112.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.108467 (E_RNA) where: Base-Base interactions energy: -42.350 where: short stacking energy: -30.374 Base-Backbone interact. energy: -0.825 local terms energy: -68.933829 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.985 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -117.906460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.906460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.906460 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.335 local terms energy: -63.372141 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -386.675605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.675605 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -126.513 Base-Backbone interact. energy: -0.037 local terms energy: -124.304428 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.185 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -385.151209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.151209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151209 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.626 local terms energy: -120.963185 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -386.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.350534 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.297 local terms energy: -127.959778 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -378.332810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.332810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.332810 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.000 local terms energy: -123.689120 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -361.497623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.497623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.497623 (E_RNA) where: Base-Base interactions energy: -251.707 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.243 local terms energy: -109.547915 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -322.875065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875065 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.354 local terms energy: -98.719906 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -143.368871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.368871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.368871 (E_RNA) where: Base-Base interactions energy: -63.513 where: short stacking energy: -46.241 Base-Backbone interact. energy: -1.639 local terms energy: -78.217036 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -10.549 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -159.060568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.060568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.060568 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -50.469 Base-Backbone interact. energy: -0.246 local terms energy: -75.551977 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -12.819 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -120.029505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.029505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.029505 (E_RNA) where: Base-Base interactions energy: -49.070 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.219 local terms energy: -70.740612 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -105.622799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.622799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.622799 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -25.045 Base-Backbone interact. energy: -0.161 local terms energy: -76.688535 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -393.744120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.744120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.744120 (E_RNA) where: Base-Base interactions energy: -263.537 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.058 local terms energy: -130.148715 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.594 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -386.899915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.899915 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.315 local terms energy: -127.301245 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -376.309456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.309456 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -111.330 Base-Backbone interact. energy: -0.001 local terms energy: -122.033158 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -364.703502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.703502 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.583 local terms energy: -110.499563 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -316.133303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133303 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.893 local terms energy: -104.323063 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -28.102 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -320.819577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.819577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819577 (E_RNA) where: Base-Base interactions energy: -218.811 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.284 local terms energy: -101.725261 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -29.752 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -127.980850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.980850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.980850 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -31.414 Base-Backbone interact. energy: 0.127 local terms energy: -80.691021 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -2.445 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -174.308745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.308745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.308745 (E_RNA) where: Base-Base interactions energy: -95.689 where: short stacking energy: -52.898 Base-Backbone interact. energy: -0.221 local terms energy: -78.398819 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -7.752 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -120.403034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.403034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.403034 (E_RNA) where: Base-Base interactions energy: -48.598 where: short stacking energy: -39.376 Base-Backbone interact. energy: 1.110 local terms energy: -72.915681 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -109.438712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.438712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.438712 (E_RNA) where: Base-Base interactions energy: -38.857 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.365 local terms energy: -70.216337 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -387.223104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223104 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.563 local terms energy: -124.944684 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -382.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.689987 (E_RNA) where: Base-Base interactions energy: -252.352 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.316 local terms energy: -130.022887 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -378.503174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503174 (E_RNA) where: Base-Base interactions energy: -256.041 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.378 local terms energy: -122.084593 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -365.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814342 (E_RNA) where: Base-Base interactions energy: -248.265 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.118 local terms energy: -117.431652 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.900 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -341.694911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.694911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.694911 (E_RNA) where: Base-Base interactions energy: -233.796 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.135 local terms energy: -107.764628 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -312.936954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.936954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.936954 (E_RNA) where: Base-Base interactions energy: -209.587 where: short stacking energy: -81.523 Base-Backbone interact. energy: 0.274 local terms energy: -103.623292 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -26.715 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -172.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.769367 (E_RNA) where: Base-Base interactions energy: -109.403 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.217 local terms energy: -63.148875 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -113.771039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771039 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.177 local terms energy: -68.679807 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -119.972930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.972930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.972930 (E_RNA) where: Base-Base interactions energy: -54.658 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.538 local terms energy: -64.777119 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -7.915 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -116.840340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.840340 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.412 local terms energy: -74.679351 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -388.519386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.519386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.519386 (E_RNA) where: Base-Base interactions energy: -263.735 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.127 local terms energy: -124.657321 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.378 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -392.599022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.599022 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -117.159 Base-Backbone interact. energy: 0.905 local terms energy: -116.449456 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -365.633977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.633977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.633977 (E_RNA) where: Base-Base interactions energy: -244.979 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.636 local terms energy: -120.019218 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.371 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: 113 Temperature: 1.050000 Total energy: -373.498623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.498623 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.339 local terms energy: -121.999709 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -318.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.103926 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -82.757 Base-Backbone interact. energy: 0.227 local terms energy: -97.596138 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -299.853210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853210 (E_RNA) where: Base-Base interactions energy: -198.633 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.188 local terms energy: -101.032369 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -16.677 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -214.041397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.041397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041397 (E_RNA) where: Base-Base interactions energy: -129.565 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.339 local terms energy: -84.137643 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -116.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747523 (E_RNA) where: Base-Base interactions energy: -36.413 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.400 local terms energy: -79.935054 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -106.626557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.626557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.626557 (E_RNA) where: Base-Base interactions energy: -39.838 where: short stacking energy: -38.850 Base-Backbone interact. energy: 0.946 local terms energy: -67.735314 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: 1.258 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -105.404956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.404956 (E_RNA) where: Base-Base interactions energy: -51.454 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.164 local terms energy: -53.786704 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -2.394 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -386.607269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.607269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.607269 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -120.596 Base-Backbone interact. energy: 0.702 local terms energy: -118.143653 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -32.718 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -377.422781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422781 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.829 local terms energy: -121.443981 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.863 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -377.291239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.291239 (E_RNA) where: Base-Base interactions energy: -250.159 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.005 local terms energy: -127.127988 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.850 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -365.958722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958722 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.007 local terms energy: -123.619193 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.146 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -325.103609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103609 (E_RNA) where: Base-Base interactions energy: -217.332 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.594 local terms energy: -107.177020 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -24.865 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -306.127942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.127942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.127942 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.707 local terms energy: -97.671488 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -20.173 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -193.952365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.952365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.952365 (E_RNA) where: Base-Base interactions energy: -110.694 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.462 local terms energy: -82.795896 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -135.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.447487 (E_RNA) where: Base-Base interactions energy: -51.834 where: short stacking energy: -41.979 Base-Backbone interact. energy: -0.865 local terms energy: -82.748442 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -105.370088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.370088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.370088 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -34.124 Base-Backbone interact. energy: 0.702 local terms energy: -71.606853 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -111.524385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.524385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.524385 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -33.305 Base-Backbone interact. energy: 1.813 local terms energy: -70.329030 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -397.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574612 (E_RNA) where: Base-Base interactions energy: -265.694 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.484 local terms energy: -131.396343 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -379.314185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314185 (E_RNA) where: Base-Base interactions energy: -251.861 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.006 local terms energy: -127.446624 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -379.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.302785 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.008 local terms energy: -113.101382 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -368.206767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.206767 (E_RNA) where: Base-Base interactions energy: -245.698 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.622 local terms energy: -121.887461 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -326.183878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183878 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.135 local terms energy: -108.612510 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -303.826084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.826084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.826084 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -71.226 Base-Backbone interact. energy: -1.863 local terms energy: -97.909154 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -168.137979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.137979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.137979 (E_RNA) where: Base-Base interactions energy: -88.246 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.519 local terms energy: -79.373055 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -13.496 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -128.576383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.576383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.576383 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.578 local terms energy: -71.952230 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.388380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.388380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.388380 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -35.307 Base-Backbone interact. energy: 0.218 local terms energy: -81.946940 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -116.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155166 (E_RNA) where: Base-Base interactions energy: -44.569 where: short stacking energy: -33.605 Base-Backbone interact. energy: -1.350 local terms energy: -70.236337 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -388.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466020 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.583 local terms energy: -118.709285 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -386.869525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869525 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.369 local terms energy: -122.533802 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -378.106557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.106557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.106557 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.783 local terms energy: -123.301467 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.251 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: 116 Temperature: 1.050000 Total energy: -368.821446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.821446 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.141 local terms energy: -116.660411 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -320.342238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.342238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.342238 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.014 local terms energy: -99.447015 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -26.829 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -322.538739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.538739 (E_RNA) where: Base-Base interactions energy: -227.017 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.071 local terms energy: -95.450991 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -124.555432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.555432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.555432 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -39.914 Base-Backbone interact. energy: 1.060 local terms energy: -82.051906 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -183.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200775 (E_RNA) where: Base-Base interactions energy: -105.787 where: short stacking energy: -54.250 Base-Backbone interact. energy: -1.272 local terms energy: -76.141775 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -115.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.330404 (E_RNA) where: Base-Base interactions energy: -45.218 where: short stacking energy: -37.608 Base-Backbone interact. energy: -1.323 local terms energy: -68.789661 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -8.558 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -104.227325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.227325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227325 (E_RNA) where: Base-Base interactions energy: -34.502 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.808 local terms energy: -68.917863 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -398.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903033 (E_RNA) where: Base-Base interactions energy: -268.901 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.118 local terms energy: -129.884796 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -379.420392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.420392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420392 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -116.467 Base-Backbone interact. energy: -0.199 local terms energy: -119.520672 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -372.936387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936387 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.734 local terms energy: -121.380474 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -373.138825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.138825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.138825 (E_RNA) where: Base-Base interactions energy: -257.152 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.007 local terms energy: -115.979402 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -336.944437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.944437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.944437 (E_RNA) where: Base-Base interactions energy: -225.723 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.001 local terms energy: -111.219458 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.365 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -320.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.324829 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.009 local terms energy: -110.484456 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.409 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -127.524809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.524809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.524809 (E_RNA) where: Base-Base interactions energy: -44.905 where: short stacking energy: -39.403 Base-Backbone interact. energy: -0.155 local terms energy: -82.465323 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -12.118 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -259.208542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.208542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.208542 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.338 local terms energy: -92.311978 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -152.851687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.851687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.851687 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.124 local terms energy: -70.139962 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.203 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -106.322834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322834 (E_RNA) where: Base-Base interactions energy: -43.027 where: short stacking energy: -37.407 Base-Backbone interact. energy: -0.555 local terms energy: -62.740553 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -5.574 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -401.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.466903 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.288 local terms energy: -128.115027 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -388.866938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866938 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.141 local terms energy: -118.675816 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -377.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099562 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.076 local terms energy: -115.412272 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -385.465980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465980 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.023 local terms energy: -119.331436 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.055 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -332.477036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477036 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.093 local terms energy: -109.270223 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -25.577 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -331.579557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.579557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.579557 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.357 local terms energy: -105.054905 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -194.841866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.841866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.841866 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.183 local terms energy: -79.003192 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -123.436364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.436364 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.181 local terms energy: -83.901388 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -132.805651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.805651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.805651 (E_RNA) where: Base-Base interactions energy: -64.098 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.318 local terms energy: -68.389943 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.720 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -131.144301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.144301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.144301 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.247 local terms energy: -83.903433 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.204212 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.056 local terms energy: -127.529852 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -378.765961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.765961 (E_RNA) where: Base-Base interactions energy: -250.132 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.019 local terms energy: -128.614628 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -34.969 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -378.785003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.785003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.785003 (E_RNA) where: Base-Base interactions energy: -255.466 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.648 local terms energy: -122.670600 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.982 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -373.013667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.013667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013667 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.290 local terms energy: -119.260470 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -345.411948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.411948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.411948 (E_RNA) where: Base-Base interactions energy: -225.807 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.150 local terms energy: -119.455566 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -317.872079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.872079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.872079 (E_RNA) where: Base-Base interactions energy: -222.193 where: short stacking energy: -86.107 Base-Backbone interact. energy: -0.340 local terms energy: -95.338960 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -207.579151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.579151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.579151 (E_RNA) where: Base-Base interactions energy: -133.976 where: short stacking energy: -49.891 Base-Backbone interact. energy: 0.987 local terms energy: -74.589737 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -132.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.937522 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.641 local terms energy: -77.441730 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -128.327439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.327439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.327439 (E_RNA) where: Base-Base interactions energy: -54.894 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.267 local terms energy: -73.166203 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -118.598161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.598161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.598161 (E_RNA) where: Base-Base interactions energy: -44.608 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.120 local terms energy: -73.870011 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -1.259 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: 120 Temperature: 0.900000 Total energy: -385.211827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.211827 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.613 local terms energy: -125.261363 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -386.476344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476344 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -118.446 Base-Backbone interact. energy: 0.802 local terms energy: -124.183739 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -38.407 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -384.037791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037791 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.069 local terms energy: -116.518885 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.285 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -372.736543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.736543 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.097 local terms energy: -120.485320 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -325.670520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.670520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.670520 (E_RNA) where: Base-Base interactions energy: -212.631 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.102 local terms energy: -112.938137 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.977 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -337.096475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.096475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.096475 (E_RNA) where: Base-Base interactions energy: -231.367 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.037 local terms energy: -105.692245 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -30.678 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -226.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.524075 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.175 local terms energy: -84.708018 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -12.768 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: 120 Temperature: 1.250000 Total energy: -122.391160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.391160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.391160 (E_RNA) where: Base-Base interactions energy: -44.437 where: short stacking energy: -36.944 Base-Backbone interact. energy: -1.084 local terms energy: -76.870410 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -115.421866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.421866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.421866 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -40.087 Base-Backbone interact. energy: -1.925 local terms energy: -59.989299 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -109.092248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.092248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.092248 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -39.519 Base-Backbone interact. energy: 0.503 local terms energy: -70.076224 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -383.999489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.999489 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.950 local terms energy: -119.964423 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -379.442799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.442799 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.293 local terms energy: -115.393160 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -382.503968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.503968 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.087 local terms energy: -129.367363 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -370.372644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372644 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -104.835 Base-Backbone interact. energy: 0.237 local terms energy: -119.711324 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.160 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -315.914068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.914068 (E_RNA) where: Base-Base interactions energy: -213.777 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.131 local terms energy: -102.006619 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -316.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.616609 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.508 local terms energy: -96.705202 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.518 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -260.889514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889514 (E_RNA) where: Base-Base interactions energy: -173.127 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.035 local terms energy: -87.726820 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -21.022 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: 121 Temperature: 1.250000 Total energy: -140.400143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.400143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.400143 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.053 local terms energy: -84.260372 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -15.693 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -117.779366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.779366 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -26.983 Base-Backbone interact. energy: -0.515 local terms energy: -77.347009 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -105.732500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.732500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.732500 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -31.104 Base-Backbone interact. energy: 0.199 local terms energy: -70.071926 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -2.040 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -387.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975836 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.001 local terms energy: -121.842505 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -389.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987572 (E_RNA) where: Base-Base interactions energy: -272.310 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.021 local terms energy: -117.656429 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -367.289270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.289270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.289270 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.144 local terms energy: -111.706375 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.193 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -347.873875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.873875 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -88.547 Base-Backbone interact. energy: 0.391 local terms energy: -115.672685 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.340 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -342.365429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.365429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365429 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.188 local terms energy: -114.393187 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -322.859257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.859257 (E_RNA) where: Base-Base interactions energy: -225.231 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.753 local terms energy: -96.875304 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -19.168 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -251.093551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.093551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.093551 (E_RNA) where: Base-Base interactions energy: -151.642 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.113 local terms energy: -99.339221 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -19.853 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -131.750344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.750344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.750344 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.069 local terms energy: -89.844693 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -110.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.836615 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -41.684 Base-Backbone interact. energy: 0.979 local terms energy: -66.340842 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.478 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -121.496572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.496572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.496572 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.392 local terms energy: -53.927026 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -390.654102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654102 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.318 local terms energy: -124.911475 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -392.712939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.712939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712939 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.005 local terms energy: -131.430592 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -377.636373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.636373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.636373 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.056 local terms energy: -122.595097 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.165 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -336.433249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.433249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.433249 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.062 local terms energy: -107.419956 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.070 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -330.364408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.364408 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.419 local terms energy: -107.866994 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -319.887775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.887775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.887775 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -95.742 Base-Backbone interact. energy: 0.211 local terms energy: -97.660929 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -261.835772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.835772 (E_RNA) where: Base-Base interactions energy: -176.189 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.342 local terms energy: -85.304847 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -18.198 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: 123 Temperature: 1.250000 Total energy: -146.442975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.442975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.442975 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.299 local terms energy: -81.558332 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -9.094 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -118.408753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.408753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.408753 (E_RNA) where: Base-Base interactions energy: -53.512 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.918 local terms energy: -63.978975 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -98.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.797393 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.713 local terms energy: -60.171740 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: 1.041 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -396.235624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.235624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.235624 (E_RNA) where: Base-Base interactions energy: -276.613 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.030 local terms energy: -119.593109 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -18.560 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -394.411400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.411400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.411400 (E_RNA) where: Base-Base interactions energy: -274.363 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.285 local terms energy: -119.763439 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -370.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.383999 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.005 local terms energy: -124.790661 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -330.733065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.733065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.733065 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.242 local terms energy: -103.982198 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -315.768153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.768153 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.489 local terms energy: -98.129834 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -316.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.614673 (E_RNA) where: Base-Base interactions energy: -219.368 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.227 local terms energy: -97.019832 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.431 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -260.258003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.258003 (E_RNA) where: Base-Base interactions energy: -170.444 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.646 local terms energy: -89.168000 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -112.959197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.959197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.959197 (E_RNA) where: Base-Base interactions energy: -50.839 where: short stacking energy: -37.022 Base-Backbone interact. energy: 2.256 local terms energy: -64.375986 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -7.234 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -113.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.931044 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.155 local terms energy: -70.734173 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -120.048997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.048997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.048997 (E_RNA) where: Base-Base interactions energy: -60.210 where: short stacking energy: -39.261 Base-Backbone interact. energy: -1.963 local terms energy: -57.876320 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -392.259622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.259622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259622 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.002 local terms energy: -129.091079 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -389.472649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472649 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.008 local terms energy: -124.899857 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -387.047552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.047552 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.002 local terms energy: -122.986913 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.659 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -352.883533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.883533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.883533 (E_RNA) where: Base-Base interactions energy: -245.037 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.112 local terms energy: -107.734120 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -317.706596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706596 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.812 local terms energy: -103.791508 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -23.643 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -348.220299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.220299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.220299 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.261 local terms energy: -107.759471 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -268.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.958413 (E_RNA) where: Base-Base interactions energy: -178.148 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.116 local terms energy: -90.694404 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -117.123479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.123479 (E_RNA) where: Base-Base interactions energy: -47.387 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.132 local terms energy: -69.605129 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -115.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.445215 (E_RNA) where: Base-Base interactions energy: -58.081 where: short stacking energy: -31.525 Base-Backbone interact. energy: 0.125 local terms energy: -57.490062 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -102.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.802851 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -36.198 Base-Backbone interact. energy: -0.039 local terms energy: -62.968725 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -0.387 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -399.889746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.889746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.889746 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.807 local terms energy: -132.714262 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -389.402086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.402086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402086 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.002 local terms energy: -128.757598 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.500 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -383.510580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.510580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.510580 (E_RNA) where: Base-Base interactions energy: -257.868 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.507 local terms energy: -125.135705 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -34.939 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -348.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555909 (E_RNA) where: Base-Base interactions energy: -245.589 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.075 local terms energy: -102.892137 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -364.727812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.727812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.727812 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.065 local terms energy: -103.599318 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -37.262 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -325.220408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.220408 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -80.470 Base-Backbone interact. energy: -1.100 local terms energy: -88.848350 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -287.538873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.538873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.538873 (E_RNA) where: Base-Base interactions energy: -181.837 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.165 local terms energy: -105.536922 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -127.490470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.490470 (E_RNA) where: Base-Base interactions energy: -45.401 where: short stacking energy: -42.720 Base-Backbone interact. energy: -2.136 local terms energy: -79.954039 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -3.735 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -118.057997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.057997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.057997 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.208 local terms energy: -74.946922 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -114.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.300711 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.212 local terms energy: -75.274303 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -398.635358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.635358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635358 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.414 local terms energy: -130.273523 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -383.175678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175678 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -115.559 Base-Backbone interact. energy: -1.371 local terms energy: -118.492312 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -376.633729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.633729 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.310 local terms energy: -117.321571 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -367.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144657 (E_RNA) where: Base-Base interactions energy: -246.477 where: short stacking energy: -108.526 Base-Backbone interact. energy: -1.117 local terms energy: -119.550530 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -332.909989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.909989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.909989 (E_RNA) where: Base-Base interactions energy: -215.053 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.044 local terms energy: -117.813319 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -335.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.299017 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -99.633 Base-Backbone interact. energy: 0.837 local terms energy: -95.914625 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -245.697086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.697086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.697086 (E_RNA) where: Base-Base interactions energy: -159.327 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.194 local terms energy: -86.175373 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -124.256374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256374 (E_RNA) where: Base-Base interactions energy: -48.217 where: short stacking energy: -37.074 Base-Backbone interact. energy: 0.225 local terms energy: -76.263843 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -117.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.051750 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -41.232 Base-Backbone interact. energy: 1.254 local terms energy: -63.340612 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -121.173842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.173842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.173842 (E_RNA) where: Base-Base interactions energy: -46.833 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.166 local terms energy: -74.174693 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -397.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.582581 (E_RNA) where: Base-Base interactions energy: -271.768 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.071 local terms energy: -125.743738 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -392.625506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.625506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.625506 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.016 local terms energy: -124.782862 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -378.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.627490 (E_RNA) where: Base-Base interactions energy: -256.788 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.948 local terms energy: -120.891992 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -382.819726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.819726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.819726 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.007 local terms energy: -124.853655 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -342.909185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.909185 (E_RNA) where: Base-Base interactions energy: -233.529 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.088 local terms energy: -109.291540 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -326.798722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.798722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.798722 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.152 local terms energy: -102.152764 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -226.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.260599 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.057 local terms energy: -79.106842 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -119.038975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.038975 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -40.408 Base-Backbone interact. energy: -0.113 local terms energy: -70.815497 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -110.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.424103 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -33.184 Base-Backbone interact. energy: 0.107 local terms energy: -68.278778 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -111.067186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.067186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.067186 (E_RNA) where: Base-Base interactions energy: -45.367 where: short stacking energy: -28.169 Base-Backbone interact. energy: -0.303 local terms energy: -65.397960 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -389.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945613 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.539 local terms energy: -127.163462 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.475 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -382.191446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.191446 (E_RNA) where: Base-Base interactions energy: -257.357 where: short stacking energy: -115.889 Base-Backbone interact. energy: 1.331 local terms energy: -126.165754 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -376.258830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258830 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.057 local terms energy: -121.089217 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -367.669512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669512 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.305 local terms energy: -121.324677 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.810 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -326.760034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.760034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.760034 (E_RNA) where: Base-Base interactions energy: -222.630 where: short stacking energy: -86.025 Base-Backbone interact. energy: -0.649 local terms energy: -103.480474 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -331.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.870482 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.142 local terms energy: -93.335217 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -26.544 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -295.859376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.859376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.859376 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.142 local terms energy: -98.127244 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -122.583700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583700 (E_RNA) where: Base-Base interactions energy: -41.536 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.282 local terms energy: -80.765225 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -3.435 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -119.247410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.247410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.247410 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -36.701 Base-Backbone interact. energy: -2.037 local terms energy: -73.588257 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -102.831942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831942 (E_RNA) where: Base-Base interactions energy: -42.924 where: short stacking energy: -34.360 Base-Backbone interact. energy: 1.965 local terms energy: -61.873047 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: 9.381 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -393.731297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.731297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.731297 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.606 local terms energy: -126.517133 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -382.517003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.517003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517003 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -121.073 Base-Backbone interact. energy: -3.150 local terms energy: -117.916097 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -382.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399893 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.023 local terms energy: -113.314232 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -373.847133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847133 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.469 local terms energy: -124.778830 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -327.386281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.386281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.386281 (E_RNA) where: Base-Base interactions energy: -219.054 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.292 local terms energy: -108.039883 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -30.118 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -321.728134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.728134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.728134 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -83.542 Base-Backbone interact. energy: 1.602 local terms energy: -94.211793 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -315.943324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.943324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943324 (E_RNA) where: Base-Base interactions energy: -210.831 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.800 local terms energy: -104.312425 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -121.297560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297560 (E_RNA) where: Base-Base interactions energy: -45.110 where: short stacking energy: -33.990 Base-Backbone interact. energy: 0.697 local terms energy: -76.884851 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 0.936 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -108.845178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.845178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.845178 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.659 local terms energy: -66.181827 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -103.493824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.493824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.493824 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.334 local terms energy: -65.668021 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -390.877662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877662 (E_RNA) where: Base-Base interactions energy: -262.375 where: short stacking energy: -121.086 Base-Backbone interact. energy: 0.160 local terms energy: -128.662581 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -38.938 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -383.610849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610849 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.004 local terms energy: -122.810111 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.677 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -372.090560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090560 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.302 local terms energy: -121.874600 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -386.033539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.033539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.033539 (E_RNA) where: Base-Base interactions energy: -267.456 where: short stacking energy: -117.686 Base-Backbone interact. energy: -1.263 local terms energy: -117.314353 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -323.435946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.435946 (E_RNA) where: Base-Base interactions energy: -221.560 where: short stacking energy: -89.461 Base-Backbone interact. energy: 0.071 local terms energy: -101.946667 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -358.944992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.944992 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -107.458 Base-Backbone interact. energy: -1.193 local terms energy: -112.204289 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.956 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -296.703595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.703595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.703595 (E_RNA) where: Base-Base interactions energy: -200.377 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.825 local terms energy: -95.501289 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -20.292 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: 131 Temperature: 1.250000 Total energy: -119.589621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.589621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.589621 (E_RNA) where: Base-Base interactions energy: -43.105 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.097 local terms energy: -76.388103 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -110.276313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.276313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.276313 (E_RNA) where: Base-Base interactions energy: -43.908 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.974 local terms energy: -65.394383 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -95.391957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.391957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391957 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -36.281 Base-Backbone interact. energy: -2.162 local terms energy: -54.024182 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: 0.377 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -383.518478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518478 (E_RNA) where: Base-Base interactions energy: -251.348 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.323 local terms energy: -131.847808 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -381.013737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.013737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.013737 (E_RNA) where: Base-Base interactions energy: -246.727 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.019 local terms energy: -134.267465 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.199 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -380.481032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.481032 (E_RNA) where: Base-Base interactions energy: -264.780 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.188 local terms energy: -115.513255 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -359.356285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.356285 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -106.419 Base-Backbone interact. energy: -0.688 local terms energy: -117.518051 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -28.813 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: 132 Temperature: 1.100000 Total energy: -367.276124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.276124 (E_RNA) where: Base-Base interactions energy: -255.966 where: short stacking energy: -113.823 Base-Backbone interact. energy: 0.328 local terms energy: -111.637810 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -318.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010140 (E_RNA) where: Base-Base interactions energy: -221.370 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.121 local terms energy: -96.519027 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -23.993 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -307.563666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.563666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.563666 (E_RNA) where: Base-Base interactions energy: -214.411 where: short stacking energy: -86.149 Base-Backbone interact. energy: -0.197 local terms energy: -92.954923 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -121.558545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.558545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.558545 (E_RNA) where: Base-Base interactions energy: -47.990 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.925 local terms energy: -72.643727 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -132.332262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332262 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.513 local terms energy: -73.772826 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -120.636268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.636268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.636268 (E_RNA) where: Base-Base interactions energy: -44.130 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.081 local terms energy: -76.424898 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -385.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.642220 (E_RNA) where: Base-Base interactions energy: -263.829 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.091 local terms energy: -121.721592 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.953 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -378.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635741 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.612 local terms energy: -123.414039 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.518 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -369.948974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.948974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948974 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -104.313 Base-Backbone interact. energy: 0.344 local terms energy: -120.579794 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -371.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.849992 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.675 local terms energy: -121.810544 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -359.586731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.586731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.586731 (E_RNA) where: Base-Base interactions energy: -248.744 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.043 local terms energy: -110.800099 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -331.615178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.615178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.615178 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.518 local terms energy: -106.654270 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -302.936406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.936406 (E_RNA) where: Base-Base interactions energy: -200.561 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.034 local terms energy: -102.341977 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -27.306 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -130.379374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.379374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.379374 (E_RNA) where: Base-Base interactions energy: -62.779 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.172 local terms energy: -67.428979 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -4.712 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: 133 Temperature: 1.300000 Total energy: -109.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.977489 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -40.581 Base-Backbone interact. energy: 1.056 local terms energy: -66.286953 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -107.261194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.261194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.261194 (E_RNA) where: Base-Base interactions energy: -38.621 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.600 local terms energy: -68.039853 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -10.281 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -395.856534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.856534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856534 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.130 local terms energy: -132.182571 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.117 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -384.851895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851895 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -115.084 Base-Backbone interact. energy: -1.105 local terms energy: -124.219692 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.580 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: 134 Temperature: 1.000000 Total energy: -379.644876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.644876 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.180 local terms energy: -116.975020 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -367.114362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114362 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.035 local terms energy: -115.203933 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.259 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -364.832540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.832540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.832540 (E_RNA) where: Base-Base interactions energy: -246.685 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.001 local terms energy: -118.146946 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.795 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: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -333.125864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.125864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.125864 (E_RNA) where: Base-Base interactions energy: -232.132 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.093 local terms energy: -100.901293 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.224 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -150.498755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.498755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.498755 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.187 local terms energy: -88.667601 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -312.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320706 (E_RNA) where: Base-Base interactions energy: -227.076 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.112 local terms energy: -85.132839 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -110.176517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.176517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.176517 (E_RNA) where: Base-Base interactions energy: -35.916 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.172 local terms energy: -74.089049 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -2.946 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -104.644933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644933 (E_RNA) where: Base-Base interactions energy: -45.378 where: short stacking energy: -28.182 Base-Backbone interact. energy: -0.452 local terms energy: -58.815014 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: 5.296 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -396.011382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011382 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.079 local terms energy: -132.704070 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -398.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.450179 (E_RNA) where: Base-Base interactions energy: -262.790 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.002 local terms energy: -135.657979 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -21.421 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -383.414972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.414972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.414972 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.618 local terms energy: -130.349720 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -378.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.394006 (E_RNA) where: Base-Base interactions energy: -259.504 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.882 local terms energy: -118.008856 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -32.143 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: 135 Temperature: 1.100000 Total energy: -356.799754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.799754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.799754 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.013 local terms energy: -107.535167 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -322.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.258990 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.426 local terms energy: -99.716414 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -29.937 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -120.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.280896 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.453 local terms energy: -75.944993 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -296.946538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.946538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946538 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.236 local terms energy: -99.106964 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -122.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094748 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -35.073 Base-Backbone interact. energy: -0.345 local terms energy: -72.424010 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -123.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.059972 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -38.006 Base-Backbone interact. energy: 1.200 local terms energy: -62.521776 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: 2.534 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -397.748673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748673 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -120.304 Base-Backbone interact. energy: -1.194 local terms energy: -132.998826 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.464 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: 136 Temperature: 0.950000 Total energy: -383.339749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.339749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.339749 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.004 local terms energy: -128.403622 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.310 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -378.884242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.884242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.884242 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.010 local terms energy: -123.859835 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -34.875 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -371.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384304 (E_RNA) where: Base-Base interactions energy: -250.798 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.536 local terms energy: -120.050756 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -352.329824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.329824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.329824 (E_RNA) where: Base-Base interactions energy: -234.106 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.362 local terms energy: -117.861476 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -28.843 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: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -307.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776987 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.308 local terms energy: -102.742796 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.727 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: 136 Temperature: 1.200000 Total energy: -308.347888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347888 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -82.678 Base-Backbone interact. energy: 0.472 local terms energy: -99.565510 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -113.633352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.633352 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -35.807 Base-Backbone interact. energy: -0.392 local terms energy: -75.894896 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -131.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.986190 (E_RNA) where: Base-Base interactions energy: -50.818 where: short stacking energy: -39.024 Base-Backbone interact. energy: 1.315 local terms energy: -82.483737 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -109.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761677 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.534 local terms energy: -73.092540 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -396.080261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.080261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.080261 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.044 local terms energy: -138.045785 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -395.956121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.956121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.956121 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -120.154 Base-Backbone interact. energy: -0.089 local terms energy: -131.151489 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.081 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: 137 Temperature: 1.000000 Total energy: -375.782831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782831 (E_RNA) where: Base-Base interactions energy: -258.621 where: short stacking energy: -113.045 Base-Backbone interact. energy: 0.160 local terms energy: -117.322424 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -365.559516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559516 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.912 local terms energy: -111.373049 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -362.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128321 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.031 local terms energy: -119.144736 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -320.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038673 (E_RNA) where: Base-Base interactions energy: -219.049 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.537 local terms energy: -100.452886 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -21.424 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -298.038655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.038655 (E_RNA) where: Base-Base interactions energy: -199.589 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.268 local terms energy: -98.181998 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.031 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -144.359279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.359279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.359279 (E_RNA) where: Base-Base interactions energy: -58.131 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.129 local terms energy: -86.098950 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -107.572474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572474 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.315 local terms energy: -64.374499 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -98.705155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.705155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.705155 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -36.873 Base-Backbone interact. energy: 0.225 local terms energy: -55.973229 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -397.589229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.589229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.589229 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.401 local terms energy: -128.506540 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -384.522751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522751 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.935 local terms energy: -120.020621 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -383.041203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.041203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.041203 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.025 local terms energy: -126.910412 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.378 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -366.862836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.862836 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.405 local terms energy: -121.461934 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -32.844 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -369.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673259 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.057 local terms energy: -123.387475 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.379 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -321.016296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.016296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.016296 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.233 local terms energy: -110.864028 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -27.557 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: 138 Temperature: 1.200000 Total energy: -296.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.111980 (E_RNA) where: Base-Base interactions energy: -202.386 where: short stacking energy: -92.980 Base-Backbone interact. energy: 4.540 local terms energy: -98.266574 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -117.428924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.428924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.428924 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -40.293 Base-Backbone interact. energy: 0.318 local terms energy: -75.945921 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -121.118586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.118586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.118586 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.947 local terms energy: -77.594669 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.976 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -123.926364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.926364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.926364 (E_RNA) where: Base-Base interactions energy: -59.668 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.510 local terms energy: -63.748050 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -0.691 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -387.784574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784574 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -117.852 Base-Backbone interact. energy: 0.162 local terms energy: -127.358846 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -38.376 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -384.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.038426 (E_RNA) where: Base-Base interactions energy: -261.820 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.101 local terms energy: -122.116684 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -376.280566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.280566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280566 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.228 local terms energy: -119.280302 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.853 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -371.373272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.373272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.373272 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.344 local terms energy: -111.188555 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -355.639180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639180 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.036 local terms energy: -112.854707 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.365 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: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -318.548398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.548398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.548398 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -88.697 Base-Backbone interact. energy: -0.099 local terms energy: -103.035919 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -299.089002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089002 (E_RNA) where: Base-Base interactions energy: -199.336 where: short stacking energy: -84.548 Base-Backbone interact. energy: -0.433 local terms energy: -99.319974 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -126.932202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.932202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.932202 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.237 local terms energy: -76.772687 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -16.538 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -119.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.962613 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -40.729 Base-Backbone interact. energy: -0.081 local terms energy: -79.152664 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -8.165 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -104.602896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602896 (E_RNA) where: Base-Base interactions energy: -30.386 where: short stacking energy: -25.471 Base-Backbone interact. energy: -0.439 local terms energy: -73.778517 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -17.007 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -392.256521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256521 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -118.604 Base-Backbone interact. energy: -0.039 local terms energy: -133.223220 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -21.706 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -391.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.772695 (E_RNA) where: Base-Base interactions energy: -266.074 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.515 local terms energy: -125.183772 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -373.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331564 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.001 local terms energy: -116.055718 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.712 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -363.661889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661889 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.178 local terms energy: -114.321532 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -365.012913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.012913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.012913 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.108 local terms energy: -114.209378 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -304.218568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.218568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.218568 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.023 local terms energy: -105.918073 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -316.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.270230 (E_RNA) where: Base-Base interactions energy: -216.262 where: short stacking energy: -92.729 Base-Backbone interact. energy: -0.881 local terms energy: -99.127044 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -127.729042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.729042 (E_RNA) where: Base-Base interactions energy: -59.766 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.175 local terms energy: -67.788043 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -5.673 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: 140 Temperature: 1.300000 Total energy: -115.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040862 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -34.480 Base-Backbone interact. energy: 0.045 local terms energy: -75.700292 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -111.361542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.361542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.361542 (E_RNA) where: Base-Base interactions energy: -51.460 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.157 local terms energy: -59.744449 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -387.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046991 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -115.260 Base-Backbone interact. energy: -1.148 local terms energy: -121.480926 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -381.352166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.352166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.352166 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.788 local terms energy: -133.301444 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -381.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.304508 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.059 local terms energy: -116.336328 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.173 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -371.830916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.830916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.830916 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.251 local terms energy: -120.556156 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -371.520239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.520239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.520239 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.616 local terms energy: -126.000371 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -20.519 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -295.447208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.447208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.447208 (E_RNA) where: Base-Base interactions energy: -199.163 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.864 local terms energy: -95.419691 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -292.132903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.132903 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -91.626 Base-Backbone interact. energy: 0.664 local terms energy: -87.704259 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -19.763 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: 141 Temperature: 1.250000 Total energy: -133.175902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.175902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.175902 (E_RNA) where: Base-Base interactions energy: -62.908 where: short stacking energy: -39.515 Base-Backbone interact. energy: -0.551 local terms energy: -69.716411 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -1.554 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -114.736957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.736957 (E_RNA) where: Base-Base interactions energy: -45.261 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.763 local terms energy: -68.713059 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -105.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.604503 (E_RNA) where: Base-Base interactions energy: -34.486 where: short stacking energy: -23.766 Base-Backbone interact. energy: -0.450 local terms energy: -70.668809 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 2.838 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -389.124382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.124382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.124382 (E_RNA) where: Base-Base interactions energy: -265.413 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.794 local terms energy: -122.916836 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -384.455709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.455709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455709 (E_RNA) where: Base-Base interactions energy: -256.831 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.079 local terms energy: -127.545527 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -373.559383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.559383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559383 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.000 local terms energy: -117.852331 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -373.360910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360910 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.268 local terms energy: -114.672246 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -368.688588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688588 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -108.976 Base-Backbone interact. energy: -1.890 local terms energy: -121.637744 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -313.014273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.014273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014273 (E_RNA) where: Base-Base interactions energy: -200.674 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.726 local terms energy: -111.614989 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -303.661282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.661282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.661282 (E_RNA) where: Base-Base interactions energy: -203.090 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.483 local terms energy: -100.088346 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -127.912646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.912646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.912646 (E_RNA) where: Base-Base interactions energy: -54.317 where: short stacking energy: -48.970 Base-Backbone interact. energy: 0.446 local terms energy: -74.042170 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -111.491517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.491517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.491517 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.414 local terms energy: -72.592490 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -101.085730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.085730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.085730 (E_RNA) where: Base-Base interactions energy: -28.253 where: short stacking energy: -28.121 Base-Backbone interact. energy: 0.189 local terms energy: -73.021352 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -6.894 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: 143 Temperature: 0.900000 Total energy: -391.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868528 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -122.052 Base-Backbone interact. energy: -0.045 local terms energy: -131.549799 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -386.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054871 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.422 local terms energy: -122.777578 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -34.998 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -376.330465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.330465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.330465 (E_RNA) where: Base-Base interactions energy: -257.943 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.001 local terms energy: -118.386580 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -371.723941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723941 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.096 local terms energy: -117.839749 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -360.301847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301847 (E_RNA) where: Base-Base interactions energy: -249.309 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.137 local terms energy: -110.855728 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -300.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.506142 (E_RNA) where: Base-Base interactions energy: -207.804 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.355 local terms energy: -92.346846 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -279.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.900720 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.561 local terms energy: -92.904915 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -14.182 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -121.893830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.893830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.893830 (E_RNA) where: Base-Base interactions energy: -41.742 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.150 local terms energy: -80.001102 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -113.766389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.766389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.766389 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.166 local terms energy: -76.494392 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -1.692 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: 143 Temperature: 1.350000 Total energy: -114.272158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.272158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.272158 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -41.479 Base-Backbone interact. energy: 3.268 local terms energy: -70.528649 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -386.345688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345688 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.381 local terms energy: -125.078727 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -381.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.050524 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.299 local terms energy: -118.852621 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -382.129219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129219 (E_RNA) where: Base-Base interactions energy: -256.045 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.031 local terms energy: -126.052995 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.140 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -373.162188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162188 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.056 local terms energy: -117.922118 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -364.703039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.703039 (E_RNA) where: Base-Base interactions energy: -249.547 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.038 local terms energy: -115.118151 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -32.522 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -305.576771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.576771 (E_RNA) where: Base-Base interactions energy: -198.908 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.677 local terms energy: -105.991765 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -297.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.055364 (E_RNA) where: Base-Base interactions energy: -194.895 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.112 local terms energy: -102.048058 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -21.917 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -113.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.108058 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -41.056 Base-Backbone interact. energy: 0.000 local terms energy: -68.374850 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -120.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.429034 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -37.345 Base-Backbone interact. energy: 0.152 local terms energy: -75.889397 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -110.120645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.120645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.120645 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.252 local terms energy: -61.908910 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -385.293592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293592 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -123.216 Base-Backbone interact. energy: 0.702 local terms energy: -120.883915 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -392.108576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108576 (E_RNA) where: Base-Base interactions energy: -266.396 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.003 local terms energy: -125.709520 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -366.735441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735441 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -111.207 Base-Backbone interact. energy: -1.070 local terms energy: -115.298130 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.580 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: 145 Temperature: 1.050000 Total energy: -372.539277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.539277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.539277 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.213 local terms energy: -123.380726 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -368.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424726 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.034 local terms energy: -117.740311 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -321.801915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.801915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.801915 (E_RNA) where: Base-Base interactions energy: -233.353 where: short stacking energy: -87.429 Base-Backbone interact. energy: 0.426 local terms energy: -88.875520 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -303.253533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.253533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.253533 (E_RNA) where: Base-Base interactions energy: -203.003 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.596 local terms energy: -99.655018 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -120.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.803305 (E_RNA) where: Base-Base interactions energy: -42.605 where: short stacking energy: -25.125 Base-Backbone interact. energy: -1.158 local terms energy: -77.039538 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -128.594276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594276 (E_RNA) where: Base-Base interactions energy: -62.500 where: short stacking energy: -41.673 Base-Backbone interact. energy: 2.430 local terms energy: -68.524160 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -8.407 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -111.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.526927 (E_RNA) where: Base-Base interactions energy: -44.373 where: short stacking energy: -26.910 Base-Backbone interact. energy: 1.563 local terms energy: -68.717653 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -12.220 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: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -390.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867698 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -115.293 Base-Backbone interact. energy: -0.006 local terms energy: -133.655562 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -33.411 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -383.651577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651577 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.010 local terms energy: -121.984557 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -373.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.959441 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.002 local terms energy: -115.327111 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -368.628585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.628585 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.179 local terms energy: -120.057543 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -356.107688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.107688 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.040 local terms energy: -115.955740 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.035 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -304.018602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.018602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.018602 (E_RNA) where: Base-Base interactions energy: -193.638 where: short stacking energy: -71.823 Base-Backbone interact. energy: -1.201 local terms energy: -109.180283 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -305.692011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.692011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.692011 (E_RNA) where: Base-Base interactions energy: -213.311 where: short stacking energy: -84.813 Base-Backbone interact. energy: 0.802 local terms energy: -93.183818 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -18.857 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -144.001760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.001760 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.061 local terms energy: -85.069418 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.455 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -116.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.025219 (E_RNA) where: Base-Base interactions energy: -51.057 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.146 local terms energy: -64.822532 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -173.541195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.541195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.541195 (E_RNA) where: Base-Base interactions energy: -91.844 where: short stacking energy: -48.451 Base-Backbone interact. energy: 0.441 local terms energy: -82.138087 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -390.576861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.576861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576861 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -114.506 Base-Backbone interact. energy: 0.601 local terms energy: -124.135540 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.844 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -388.454054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.454054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.454054 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -116.264 Base-Backbone interact. energy: 0.150 local terms energy: -118.535463 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -371.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.895430 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.017 local terms energy: -122.464955 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -375.700362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.700362 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -112.844 Base-Backbone interact. energy: 0.335 local terms energy: -116.393215 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.357 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -358.558444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.558444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.558444 (E_RNA) where: Base-Base interactions energy: -239.991 where: short stacking energy: -102.437 Base-Backbone interact. energy: 0.640 local terms energy: -119.207344 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -315.115300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.115300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.115300 (E_RNA) where: Base-Base interactions energy: -219.348 where: short stacking energy: -88.803 Base-Backbone interact. energy: -1.016 local terms energy: -94.750985 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -21.238 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -282.894346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.894346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.894346 (E_RNA) where: Base-Base interactions energy: -181.067 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.271 local terms energy: -101.556498 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -21.354 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -131.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.971723 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -48.142 Base-Backbone interact. energy: 2.585 local terms energy: -86.415407 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -8.940 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -104.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.429492 (E_RNA) where: Base-Base interactions energy: -35.568 where: short stacking energy: -31.598 Base-Backbone interact. energy: -0.183 local terms energy: -68.678235 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -186.390166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.390166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.390166 (E_RNA) where: Base-Base interactions energy: -108.678 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.349 local terms energy: -77.363363 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -17.986 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: 148 Temperature: 0.900000 Total energy: -394.195340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.195340 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.054 local terms energy: -118.965519 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -383.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.511625 (E_RNA) where: Base-Base interactions energy: -263.201 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.544 local terms energy: -119.765792 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -382.404199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404199 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.153 local terms energy: -120.546000 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.643 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -376.063313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063313 (E_RNA) where: Base-Base interactions energy: -248.462 where: short stacking energy: -114.082 Base-Backbone interact. energy: -1.386 local terms energy: -126.215846 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.436 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: 148 Temperature: 1.100000 Total energy: -359.021216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.021216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.021216 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.353 local terms energy: -101.665198 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -316.218408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.218408 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.441 local terms energy: -98.099390 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -314.956422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956422 (E_RNA) where: Base-Base interactions energy: -217.709 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.009 local terms energy: -97.238431 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -129.528535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.528535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.528535 (E_RNA) where: Base-Base interactions energy: -55.214 where: short stacking energy: -32.062 Base-Backbone interact. energy: -0.086 local terms energy: -74.228834 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -139.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273406 (E_RNA) where: Base-Base interactions energy: -72.941 where: short stacking energy: -30.251 Base-Backbone interact. energy: -1.227 local terms energy: -65.105390 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -14.210 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -115.165577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.165577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.165577 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.244 local terms energy: -82.658894 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -391.072167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.072167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072167 (E_RNA) where: Base-Base interactions energy: -262.981 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.314 local terms energy: -127.776455 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -384.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.665532 (E_RNA) where: Base-Base interactions energy: -262.707 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.014 local terms energy: -121.944479 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -383.610071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610071 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.326 local terms energy: -129.952251 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -377.795219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.795219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.795219 (E_RNA) where: Base-Base interactions energy: -256.961 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.017 local terms energy: -120.817047 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -37.675 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: 149 Temperature: 1.100000 Total energy: -362.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055637 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -103.085 Base-Backbone interact. energy: -0.454 local terms energy: -108.470935 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -26.687 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -319.631733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631733 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -79.819 Base-Backbone interact. energy: -1.083 local terms energy: -105.712568 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -293.622651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.622651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.622651 (E_RNA) where: Base-Base interactions energy: -185.622 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.269 local terms energy: -107.731326 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -25.274 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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -115.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.267059 (E_RNA) where: Base-Base interactions energy: -59.337 where: short stacking energy: -33.941 Base-Backbone interact. energy: 3.599 local terms energy: -59.529209 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: 7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -116.286068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.286068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.286068 (E_RNA) where: Base-Base interactions energy: -41.828 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.800 local terms energy: -73.657914 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -110.620867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620867 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.537 local terms energy: -71.749526 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -388.661638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661638 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.370 local terms energy: -120.420463 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -389.261999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.261999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.261999 (E_RNA) where: Base-Base interactions energy: -263.027 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.279 local terms energy: -125.955279 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -370.536629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.536629 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.292 local terms energy: -106.245944 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -369.627701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.627701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.627701 (E_RNA) where: Base-Base interactions energy: -245.003 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.080 local terms energy: -124.544618 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -333.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.745753 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.369 local terms energy: -95.790331 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -31.822 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -349.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.921948 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.982 local terms energy: -116.884714 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -31.740 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -291.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.934003 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -81.542 Base-Backbone interact. energy: -1.192 local terms energy: -95.655604 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -129.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.141694 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.139 local terms energy: -74.143708 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.979 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -111.614955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.614955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.614955 (E_RNA) where: Base-Base interactions energy: -50.459 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.458 local terms energy: -60.697856 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -124.596178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596178 (E_RNA) where: Base-Base interactions energy: -52.421 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.922 local terms energy: -71.253668 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -390.812120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.812120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.812120 (E_RNA) where: Base-Base interactions energy: -266.493 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.062 local terms energy: -124.257439 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -386.518841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.518841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.518841 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.002 local terms energy: -124.495833 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.118 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -377.832317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832317 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.002 local terms energy: -124.788200 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -39.084 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -372.537039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.537039 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -107.042 Base-Backbone interact. energy: 0.394 local terms energy: -119.153713 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -32.216 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -344.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.005784 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -105.136 Base-Backbone interact. energy: -0.800 local terms energy: -112.811464 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -313.402157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.402157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.402157 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -83.994 Base-Backbone interact. energy: -1.442 local terms energy: -101.002634 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -351.680007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.680007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.680007 (E_RNA) where: Base-Base interactions energy: -236.767 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.005 local terms energy: -114.908065 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -135.683955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.683955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.683955 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.211 local terms energy: -84.553054 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -142.232522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.232522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.232522 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -39.015 Base-Backbone interact. energy: 0.771 local terms energy: -68.341165 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -115.364305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.364305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.364305 (E_RNA) where: Base-Base interactions energy: -35.974 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.311 local terms energy: -79.079729 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -392.626455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.626455 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.001 local terms energy: -131.068783 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -388.909334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.909334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.909334 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -117.079 Base-Backbone interact. energy: 0.142 local terms energy: -130.794990 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -20.450 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -365.305757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.305757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.305757 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.001 local terms energy: -120.469853 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -34.332 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -364.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070988 (E_RNA) where: Base-Base interactions energy: -248.684 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.003 local terms energy: -115.383540 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -330.190746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190746 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.097 local terms energy: -98.742197 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -347.886788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886788 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.246 local terms energy: -108.052391 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -317.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.522993 (E_RNA) where: Base-Base interactions energy: -220.181 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.206 local terms energy: -97.136006 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -25.948 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -107.192528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.192528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.192528 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -29.798 Base-Backbone interact. energy: -0.357 local terms energy: -71.951697 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -104.763555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.763555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.763555 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.027 local terms energy: -67.237686 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -113.517550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.517550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.517550 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.320 local terms energy: -69.855252 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -389.736382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736382 (E_RNA) where: Base-Base interactions energy: -255.808 where: short stacking energy: -114.743 Base-Backbone interact. energy: 1.134 local terms energy: -135.062633 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.445 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -367.819379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.819379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819379 (E_RNA) where: Base-Base interactions energy: -250.387 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.185 local terms energy: -117.247734 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -31.948 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -384.828519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.828519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.828519 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.394 local terms energy: -125.816350 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -368.728495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728495 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.158 local terms energy: -115.970631 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.947 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -333.231691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.231691 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.614 local terms energy: -98.136196 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -330.376506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.376506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.376506 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.380 local terms energy: -105.686711 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.078 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -338.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957369 (E_RNA) where: Base-Base interactions energy: -229.807 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.053 local terms energy: -109.097458 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -114.440625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440625 (E_RNA) where: Base-Base interactions energy: -47.498 where: short stacking energy: -31.282 Base-Backbone interact. energy: 0.398 local terms energy: -67.340947 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -114.196484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.196484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.196484 (E_RNA) where: Base-Base interactions energy: -34.482 where: short stacking energy: -31.357 Base-Backbone interact. energy: -1.157 local terms energy: -78.557824 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -110.701531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.701531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.701531 (E_RNA) where: Base-Base interactions energy: -31.840 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.388 local terms energy: -78.472700 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -390.010545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.010545 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.469 local terms energy: -125.988664 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -384.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.263766 (E_RNA) where: Base-Base interactions energy: -267.836 where: short stacking energy: -115.361 Base-Backbone interact. energy: 0.975 local terms energy: -117.403385 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -389.014949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014949 (E_RNA) where: Base-Base interactions energy: -264.732 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.157 local terms energy: -124.126002 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -375.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.797232 (E_RNA) where: Base-Base interactions energy: -255.917 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.015 local terms energy: -119.865127 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -15.326 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -336.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.492441 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.804 local terms energy: -116.489586 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -324.072941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072941 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -95.873 Base-Backbone interact. energy: -1.444 local terms energy: -101.558156 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -339.115452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.115452 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.610 local terms energy: -107.554697 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.747 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -128.415955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.415955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.415955 (E_RNA) where: Base-Base interactions energy: -53.557 where: short stacking energy: -41.775 Base-Backbone interact. energy: -0.449 local terms energy: -74.409444 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -120.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.074481 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -43.275 Base-Backbone interact. energy: 1.738 local terms energy: -75.002163 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.908 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: 154 Temperature: 1.350000 Total energy: -119.345731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.345731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.345731 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.048 local terms energy: -76.319143 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -385.241911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241911 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.233 local terms energy: -126.566838 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -388.300511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.300511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.300511 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.609 local terms energy: -124.185622 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -368.861088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.861088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861088 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -114.554 Base-Backbone interact. energy: -1.004 local terms energy: -117.094342 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -344.759870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759870 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.694 local terms energy: -115.397361 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -367.544719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544719 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.002 local terms energy: -115.679628 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -349.596509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.596509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.596509 (E_RNA) where: Base-Base interactions energy: -245.665 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.079 local terms energy: -103.852343 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -293.482364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.482364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.482364 (E_RNA) where: Base-Base interactions energy: -198.327 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.387 local terms energy: -94.768382 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -22.516 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -115.251401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.251401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.251401 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -25.295 Base-Backbone interact. energy: -0.338 local terms energy: -71.646417 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -114.105437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105437 (E_RNA) where: Base-Base interactions energy: -37.621 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.216 local terms energy: -76.268181 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 0.841 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -101.604048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.604048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604048 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -37.232 Base-Backbone interact. energy: 1.016 local terms energy: -62.873100 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -393.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344014 (E_RNA) where: Base-Base interactions energy: -267.086 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.000 local terms energy: -126.257260 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.824 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -380.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.407317 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.282 local terms energy: -123.664408 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -30.958 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -371.903121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.903121 (E_RNA) where: Base-Base interactions energy: -262.048 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.002 local terms energy: -109.852607 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -337.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.481310 (E_RNA) where: Base-Base interactions energy: -224.836 where: short stacking energy: -96.326 Base-Backbone interact. energy: 0.131 local terms energy: -112.775950 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -356.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.985281 (E_RNA) where: Base-Base interactions energy: -254.856 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.047 local terms energy: -102.081814 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -334.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.509488 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.936 local terms energy: -104.344575 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -11.957 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -324.817195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.817195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.817195 (E_RNA) where: Base-Base interactions energy: -220.223 where: short stacking energy: -94.004 Base-Backbone interact. energy: -0.235 local terms energy: -104.358575 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -121.276275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.276275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.276275 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -52.945 Base-Backbone interact. energy: 0.178 local terms energy: -68.548665 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -115.470823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.470823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.470823 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -29.756 Base-Backbone interact. energy: -0.089 local terms energy: -78.517710 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -115.672142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.672142 (E_RNA) where: Base-Base interactions energy: -44.440 where: short stacking energy: -40.563 Base-Backbone interact. energy: 3.565 local terms energy: -74.797533 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -16.552 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -394.301816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.301816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301816 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.002 local terms energy: -121.154842 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -380.057254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.057254 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.024 local terms energy: -117.429678 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.440 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -377.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290900 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.395 local terms energy: -115.321420 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -357.348012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.348012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.348012 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.285 local terms energy: -118.692754 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -356.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.901498 (E_RNA) where: Base-Base interactions energy: -244.126 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.004 local terms energy: -112.771821 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -358.905960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.905960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.905960 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -109.954 Base-Backbone interact. energy: -0.079 local terms energy: -115.274082 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -310.129458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.129458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.129458 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -82.933 Base-Backbone interact. energy: -0.135 local terms energy: -87.768540 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.152 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -132.142193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142193 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -35.978 Base-Backbone interact. energy: 0.764 local terms energy: -85.549853 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -113.617273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.617273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.617273 (E_RNA) where: Base-Base interactions energy: -54.348 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.023 local terms energy: -59.246835 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -4.715 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -12.509 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -107.329000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.329000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329000 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.206 local terms energy: -61.187138 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -6.825 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -395.164338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164338 (E_RNA) where: Base-Base interactions energy: -268.462 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.035 local terms energy: -126.667482 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -384.322038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322038 (E_RNA) where: Base-Base interactions energy: -265.584 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.011 local terms energy: -118.727421 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -379.377955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.377955 (E_RNA) where: Base-Base interactions energy: -270.248 where: short stacking energy: -116.972 Base-Backbone interact. energy: -0.032 local terms energy: -109.097143 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -348.644643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644643 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -96.888 Base-Backbone interact. energy: -1.182 local terms energy: -111.324409 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -27.793 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -360.076211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.076211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.076211 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -99.771 Base-Backbone interact. energy: -0.006 local terms energy: -117.929542 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -329.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.955133 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.321 local terms energy: -109.963493 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -315.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.745801 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -93.777 Base-Backbone interact. energy: -0.403 local terms energy: -91.697802 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -122.810596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.810596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.810596 (E_RNA) where: Base-Base interactions energy: -53.849 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.889 local terms energy: -68.072502 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -110.136715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136715 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -36.121 Base-Backbone interact. energy: -0.465 local terms energy: -59.288824 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -96.601148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.601148 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -23.261 Base-Backbone interact. energy: 1.100 local terms energy: -62.153559 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -383.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.704819 (E_RNA) where: Base-Base interactions energy: -258.128 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.382 local terms energy: -125.195051 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.944801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.944801 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -122.417 Base-Backbone interact. energy: -1.102 local terms energy: -119.162695 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -390.323981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.323981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.323981 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.003 local terms energy: -125.257321 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.668 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -372.918826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.918826 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.012 local terms energy: -114.016635 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -323.404376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404376 (E_RNA) where: Base-Base interactions energy: -212.251 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.114 local terms energy: -111.038416 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -326.459202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459202 (E_RNA) where: Base-Base interactions energy: -223.127 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.096 local terms energy: -103.236368 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -317.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889184 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.097 local terms energy: -104.641804 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -133.047352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.047352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.047352 (E_RNA) where: Base-Base interactions energy: -48.596 where: short stacking energy: -37.110 Base-Backbone interact. energy: -0.037 local terms energy: -84.414434 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -125.575888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.575888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.575888 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.232 local terms energy: -70.519848 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -8.526 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -102.720754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.720754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.720754 (E_RNA) where: Base-Base interactions energy: -33.885 where: short stacking energy: -29.509 Base-Backbone interact. energy: 0.297 local terms energy: -69.132931 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -396.388288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.388288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.388288 (E_RNA) where: Base-Base interactions energy: -263.423 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.023 local terms energy: -132.942946 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.448 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -376.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.963001 (E_RNA) where: Base-Base interactions energy: -256.134 where: short stacking energy: -122.403 Base-Backbone interact. energy: -0.722 local terms energy: -120.106207 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -11.500 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -383.381142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.381142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.381142 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.603 local terms energy: -127.300437 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.135 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -363.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010146 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.039 local terms energy: -112.248761 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -334.453037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.453037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453037 (E_RNA) where: Base-Base interactions energy: -218.972 where: short stacking energy: -93.163 Base-Backbone interact. energy: -0.799 local terms energy: -114.682090 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -28.916 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -319.540304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.540304 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.176 local terms energy: -96.405502 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -320.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.682804 (E_RNA) where: Base-Base interactions energy: -219.831 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.017 local terms energy: -100.834385 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -25.241 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -127.839911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.839911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.839911 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -38.182 Base-Backbone interact. energy: -2.436 local terms energy: -73.529357 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -122.004948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.004948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.004948 (E_RNA) where: Base-Base interactions energy: -41.744 where: short stacking energy: -37.314 Base-Backbone interact. energy: -0.167 local terms energy: -80.094373 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -7.163 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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -106.711755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711755 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -30.431 Base-Backbone interact. energy: -0.300 local terms energy: -75.477944 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -380.136007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.136007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.136007 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.142 local terms energy: -116.839752 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.168 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -385.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.771016 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.003 local terms energy: -124.892857 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.236 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -373.626655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.626655 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.125 local terms energy: -120.185510 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -340.205805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.205805 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.020 local terms energy: -102.170181 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -370.428739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428739 (E_RNA) where: Base-Base interactions energy: -249.315 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.008 local terms energy: -121.105620 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.651 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -306.640752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.640752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.640752 (E_RNA) where: Base-Base interactions energy: -204.470 where: short stacking energy: -87.955 Base-Backbone interact. energy: -1.853 local terms energy: -100.318270 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -306.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.004308 (E_RNA) where: Base-Base interactions energy: -198.429 where: short stacking energy: -84.802 Base-Backbone interact. energy: 0.376 local terms energy: -107.951572 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.088 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -128.377464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.377464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.377464 (E_RNA) where: Base-Base interactions energy: -54.033 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.295 local terms energy: -74.048852 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -117.874707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.874707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.874707 (E_RNA) where: Base-Base interactions energy: -43.372 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.868 local terms energy: -73.634778 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -107.562888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.562888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.562888 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.315 local terms energy: -67.722518 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -390.296381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.296381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.296381 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.568 local terms energy: -127.030043 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -378.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036902 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.707 local terms energy: -120.080903 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.459 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -375.202308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202308 (E_RNA) where: Base-Base interactions energy: -253.008 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.625 local terms energy: -121.569163 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -330.830941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.830941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.830941 (E_RNA) where: Base-Base interactions energy: -222.129 where: short stacking energy: -85.914 Base-Backbone interact. energy: 0.012 local terms energy: -108.714249 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -362.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.523380 (E_RNA) where: Base-Base interactions energy: -247.116 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.527 local terms energy: -114.880909 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -33.997 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -301.162416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.162416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.162416 (E_RNA) where: Base-Base interactions energy: -208.269 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.598 local terms energy: -92.296241 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -310.005650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.005650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.005650 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.482 local terms energy: -117.274830 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -120.621177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.621177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.621177 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -39.431 Base-Backbone interact. energy: 4.321 local terms energy: -68.714926 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -7.773 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -121.041531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.041531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.041531 (E_RNA) where: Base-Base interactions energy: -47.515 where: short stacking energy: -35.759 Base-Backbone interact. energy: 0.266 local terms energy: -73.792163 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -111.840191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.840191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.840191 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.239 local terms energy: -71.511933 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -397.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.434948 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -125.729 Base-Backbone interact. energy: 0.719 local terms energy: -122.461516 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.321 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -389.979911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.979911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979911 (E_RNA) where: Base-Base interactions energy: -264.569 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.129 local terms energy: -125.281066 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -374.817710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.817710 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.073 local terms energy: -119.249515 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -373.184142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.184142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.184142 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -113.794 Base-Backbone interact. energy: -1.455 local terms energy: -118.206651 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.618 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -337.616630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.616630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.616630 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.134 local terms energy: -108.059619 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -327.214738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.214738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214738 (E_RNA) where: Base-Base interactions energy: -227.902 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.086 local terms energy: -99.227164 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -279.162240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.162240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162240 (E_RNA) where: Base-Base interactions energy: -194.266 where: short stacking energy: -81.182 Base-Backbone interact. energy: 0.119 local terms energy: -85.015815 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -139.959540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.959540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.959540 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.312 local terms energy: -71.454583 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -111.591993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591993 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.422 local terms energy: -68.428089 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.630 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -103.576119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.576119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.576119 (E_RNA) where: Base-Base interactions energy: -37.368 where: short stacking energy: -37.368 Base-Backbone interact. energy: 0.398 local terms energy: -66.606129 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -389.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453358 (E_RNA) where: Base-Base interactions energy: -263.129 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.064 local terms energy: -126.261228 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -384.441903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441903 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.685 local terms energy: -113.176371 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -382.161013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161013 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -118.135 Base-Backbone interact. energy: 0.130 local terms energy: -117.794676 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -361.335973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.335973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.335973 (E_RNA) where: Base-Base interactions energy: -244.645 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.331 local terms energy: -116.359845 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -31.148 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -329.849883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.849883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.849883 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.215 local terms energy: -103.020215 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -308.340903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.340903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340903 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.552 local terms energy: -106.691198 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -16.325 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -280.660137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.660137 (E_RNA) where: Base-Base interactions energy: -182.165 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.076 local terms energy: -98.418616 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -20.496 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -118.242770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.242770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.242770 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.049 local terms energy: -67.457334 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.208237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208237 (E_RNA) where: Base-Base interactions energy: -45.251 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.133 local terms energy: -80.824631 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.875569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.875569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.875569 (E_RNA) where: Base-Base interactions energy: -50.891 where: short stacking energy: -39.380 Base-Backbone interact. energy: 3.373 local terms energy: -57.357984 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -382.970103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.970103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970103 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -110.612 Base-Backbone interact. energy: -0.099 local terms energy: -127.870396 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -392.398946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.398946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398946 (E_RNA) where: Base-Base interactions energy: -274.226 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.020 local terms energy: -118.152176 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -376.716185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716185 (E_RNA) where: Base-Base interactions energy: -255.576 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.221 local terms energy: -120.919089 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -363.770229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770229 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.010 local terms energy: -115.190497 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -333.170097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.170097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.170097 (E_RNA) where: Base-Base interactions energy: -226.463 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.050 local terms energy: -106.656601 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -23.772 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -301.404845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404845 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -85.831 Base-Backbone interact. energy: 0.191 local terms energy: -93.246280 where: bonds (distance) C4'-P energy: -8.540 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -308.083186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.083186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.083186 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.961 local terms energy: -104.356004 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -133.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.149595 (E_RNA) where: Base-Base interactions energy: -54.261 where: short stacking energy: -41.019 Base-Backbone interact. energy: -1.058 local terms energy: -77.831043 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -118.869221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869221 (E_RNA) where: Base-Base interactions energy: -35.891 where: short stacking energy: -35.891 Base-Backbone interact. energy: 2.803 local terms energy: -85.781384 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -116.949756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.949756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.949756 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.247 local terms energy: -83.307295 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -394.353522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.353522 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.623 local terms energy: -119.271779 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -386.717671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717671 (E_RNA) where: Base-Base interactions energy: -265.183 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.017 local terms energy: -121.517446 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -20.058 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -369.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.092664 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.159 local terms energy: -127.565186 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -373.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812818 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.031 local terms energy: -117.992584 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -343.018567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.018567 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -94.072 Base-Backbone interact. energy: 0.634 local terms energy: -104.475734 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -298.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.934978 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.245 local terms energy: -90.569912 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -18.933 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -300.121290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.121290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.121290 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.316 local terms energy: -90.058011 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -19.075 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -151.320257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.320257 (E_RNA) where: Base-Base interactions energy: -73.885 where: short stacking energy: -44.254 Base-Backbone interact. energy: 0.619 local terms energy: -78.054017 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -120.782137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.782137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.782137 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.007 local terms energy: -64.945128 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -118.823088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.823088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.823088 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.365 local terms energy: -73.357563 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -391.781992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781992 (E_RNA) where: Base-Base interactions energy: -270.859 where: short stacking energy: -125.513 Base-Backbone interact. energy: -0.002 local terms energy: -120.920835 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -35.796 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -386.345781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345781 (E_RNA) where: Base-Base interactions energy: -266.836 where: short stacking energy: -117.464 Base-Backbone interact. energy: 1.549 local terms energy: -121.057952 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -374.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000694 (E_RNA) where: Base-Base interactions energy: -256.142 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.043 local terms energy: -117.815399 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -34.785 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -373.961647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961647 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -114.458 Base-Backbone interact. energy: -1.329 local terms energy: -122.184805 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.115 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -336.267191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267191 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.678 local terms energy: -111.599262 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -315.959713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959713 (E_RNA) where: Base-Base interactions energy: -209.509 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.073 local terms energy: -106.378514 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -279.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243551 (E_RNA) where: Base-Base interactions energy: -185.607 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.534 local terms energy: -93.102161 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -206.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727845 (E_RNA) where: Base-Base interactions energy: -123.672 where: short stacking energy: -54.243 Base-Backbone interact. energy: -0.286 local terms energy: -82.770026 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -125.435969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435969 (E_RNA) where: Base-Base interactions energy: -56.939 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.921 local terms energy: -67.575891 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -14.126 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -109.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.882470 (E_RNA) where: Base-Base interactions energy: -42.441 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.388 local terms energy: -67.053326 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -391.031404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031404 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.042 local terms energy: -128.892994 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.514 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -379.941110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.941110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941110 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.486 local terms energy: -127.590745 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -380.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098436 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -115.671 Base-Backbone interact. energy: -0.083 local terms energy: -120.448507 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -372.975930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.975930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.975930 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.006 local terms energy: -118.827301 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -328.688659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.688659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.688659 (E_RNA) where: Base-Base interactions energy: -224.350 where: short stacking energy: -101.463 Base-Backbone interact. energy: -0.566 local terms energy: -103.772704 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -316.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.424947 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.074 local terms energy: -103.701218 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -286.843904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.843904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.843904 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -83.171 Base-Backbone interact. energy: 0.321 local terms energy: -94.908461 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -193.744086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.744086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.744086 (E_RNA) where: Base-Base interactions energy: -107.723 where: short stacking energy: -47.643 Base-Backbone interact. energy: -1.317 local terms energy: -84.704707 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -113.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.600886 (E_RNA) where: Base-Base interactions energy: -46.263 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.188 local terms energy: -67.149417 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -1.480 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -111.859491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.859491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.859491 (E_RNA) where: Base-Base interactions energy: -48.589 where: short stacking energy: -29.677 Base-Backbone interact. energy: -0.695 local terms energy: -62.575688 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: 1.480 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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -394.471928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.471928 (E_RNA) where: Base-Base interactions energy: -269.657 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.005 local terms energy: -124.809626 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -391.236374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.236374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.236374 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.096 local terms energy: -132.557834 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.310 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.157976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.157976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.157976 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.469 local terms energy: -123.575245 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.404 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -376.854229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.854229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.854229 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.494 local terms energy: -123.049544 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -360.241133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241133 (E_RNA) where: Base-Base interactions energy: -249.415 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.003 local terms energy: -110.822729 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -17.184 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -299.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.151871 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -81.690 Base-Backbone interact. energy: -0.297 local terms energy: -96.262904 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -24.687 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -321.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.843849 (E_RNA) where: Base-Base interactions energy: -223.394 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.197 local terms energy: -98.252114 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.474 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -117.802225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.802225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.802225 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -38.276 Base-Backbone interact. energy: -1.731 local terms energy: -73.753304 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -2.183 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -158.064674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.064674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.064674 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -38.979 Base-Backbone interact. energy: -0.218 local terms energy: -69.984734 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -5.722 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -96.243282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.243282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.243282 (E_RNA) where: Base-Base interactions energy: -26.119 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.111 local terms energy: -70.013551 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -393.692164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.692164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.692164 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.119 local terms energy: -130.922606 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.222 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -389.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717415 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.067 local terms energy: -117.948401 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -366.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800568 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.007 local terms energy: -113.037758 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -32.039 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -367.781169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781169 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -108.696 Base-Backbone interact. energy: -3.029 local terms energy: -111.699691 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -361.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159521 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.011 local terms energy: -116.291570 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -306.978264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.978264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.978264 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -79.395 Base-Backbone interact. energy: -0.313 local terms energy: -106.197888 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -311.213367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.213367 (E_RNA) where: Base-Base interactions energy: -213.345 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.063 local terms energy: -97.806287 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -125.167433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167433 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.257 local terms energy: -76.100122 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -6.948 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -163.239136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.239136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.239136 (E_RNA) where: Base-Base interactions energy: -86.957 where: short stacking energy: -36.059 Base-Backbone interact. energy: -1.107 local terms energy: -75.175569 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -100.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.720063 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.094 local terms energy: -66.857553 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -392.191187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.191187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.191187 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -114.745 Base-Backbone interact. energy: -0.136 local terms energy: -130.145432 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -378.020343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.020343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.020343 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.760 local terms energy: -112.360339 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.531 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -388.342487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.342487 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.021 local terms energy: -129.855646 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.677 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -366.910760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.910760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.910760 (E_RNA) where: Base-Base interactions energy: -253.589 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.007 local terms energy: -113.314591 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -362.404666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.404666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404666 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.615 local terms energy: -120.697266 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.824 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -312.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615381 (E_RNA) where: Base-Base interactions energy: -212.267 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.119 local terms energy: -100.229740 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -314.211241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211241 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.104 local terms energy: -104.143114 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -188.472783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.472783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.472783 (E_RNA) where: Base-Base interactions energy: -100.134 where: short stacking energy: -62.754 Base-Backbone interact. energy: 0.347 local terms energy: -88.686241 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -117.425915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.425915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.425915 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.983 Base-Backbone interact. energy: 0.304 local terms energy: -67.187755 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -6.729 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: 171 Temperature: 1.350000 Total energy: -109.003852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003852 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -27.649 Base-Backbone interact. energy: -1.648 local terms energy: -64.919291 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -3.124 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -401.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557671 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.077 local terms energy: -125.257810 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -37.161 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -390.918597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918597 (E_RNA) where: Base-Base interactions energy: -268.282 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.001 local terms energy: -122.635242 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -39.407 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -379.968412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.968412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.968412 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.044 local terms energy: -123.022478 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.136 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -365.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658084 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.045 local terms energy: -115.803776 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -320.035281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.035281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035281 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.811 local terms energy: -110.787175 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -32.631 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -347.401586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.401586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401586 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -106.572 Base-Backbone interact. energy: -0.626 local terms energy: -102.668789 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.401 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -322.388423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.388423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.388423 (E_RNA) where: Base-Base interactions energy: -212.332 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.136 local terms energy: -109.919820 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -192.130763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.130763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.130763 (E_RNA) where: Base-Base interactions energy: -108.893 where: short stacking energy: -59.366 Base-Backbone interact. energy: -0.700 local terms energy: -82.538028 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -108.140973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.140973 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.211 local terms energy: -68.183510 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -112.241044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241044 (E_RNA) where: Base-Base interactions energy: -48.738 where: short stacking energy: -39.141 Base-Backbone interact. energy: 0.870 local terms energy: -64.372401 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -0.553 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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -393.509448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509448 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.124 local terms energy: -127.057068 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.606 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -386.335248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.335248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335248 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.003 local terms energy: -129.848276 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -382.364345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.364345 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.622 local terms energy: -119.452907 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.504 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -360.837217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.837217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837217 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.014 local terms energy: -111.192759 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -325.922281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922281 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.327 local terms energy: -103.577844 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -25.447 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -358.236002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.236002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.236002 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -108.468 Base-Backbone interact. energy: -0.162 local terms energy: -110.591341 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -302.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237552 (E_RNA) where: Base-Base interactions energy: -209.136 where: short stacking energy: -87.672 Base-Backbone interact. energy: -0.241 local terms energy: -92.861016 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -203.678130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.678130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.678130 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -59.159 Base-Backbone interact. energy: -1.007 local terms energy: -82.914138 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -123.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.413009 (E_RNA) where: Base-Base interactions energy: -48.303 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.362 local terms energy: -74.748536 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.587 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: 173 Temperature: 1.350000 Total energy: -104.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.699733 (E_RNA) where: Base-Base interactions energy: -32.360 where: short stacking energy: -24.220 Base-Backbone interact. energy: -0.008 local terms energy: -72.331867 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 6.310 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -397.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622494 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.439 local terms energy: -125.854377 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -385.330926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.330926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330926 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.032 local terms energy: -121.286979 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -37.948 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -381.523819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523819 (E_RNA) where: Base-Base interactions energy: -249.170 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.810 local terms energy: -131.543305 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -376.986000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.986000 (E_RNA) where: Base-Base interactions energy: -266.361 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.241 local terms energy: -110.383401 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.876 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -364.277934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.277934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.277934 (E_RNA) where: Base-Base interactions energy: -242.953 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.013 local terms energy: -121.311945 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.470 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -304.280172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.280172 (E_RNA) where: Base-Base interactions energy: -211.502 where: short stacking energy: -94.343 Base-Backbone interact. energy: 0.828 local terms energy: -93.605758 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -22.886 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -191.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.363854 (E_RNA) where: Base-Base interactions energy: -108.870 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.183 local terms energy: -82.310904 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.765 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -251.066267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.066267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.066267 (E_RNA) where: Base-Base interactions energy: -161.216 where: short stacking energy: -64.989 Base-Backbone interact. energy: -1.185 local terms energy: -88.665282 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -114.974756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.974756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.974756 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.890 local terms energy: -56.414471 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -8.990 flat angles P-C4'-P energy: -14.693 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: 174 Temperature: 1.350000 Total energy: -113.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.951958 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.070 local terms energy: -62.637605 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -386.298991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298991 (E_RNA) where: Base-Base interactions energy: -266.722 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.244 local terms energy: -119.333124 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.696 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -391.614201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.614201 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.178 local terms energy: -126.318615 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -382.664472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.664472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.664472 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.604 local terms energy: -128.420948 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -368.874402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.874402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.874402 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.098 local terms energy: -119.079766 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -357.293247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293247 (E_RNA) where: Base-Base interactions energy: -235.220 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.141 local terms energy: -121.932052 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -31.926 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -300.262493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.262493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.262493 (E_RNA) where: Base-Base interactions energy: -207.700 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.034 local terms energy: -92.529147 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -247.335685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.335685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.335685 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.163 local terms energy: -95.976748 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -263.364586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.364586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.364586 (E_RNA) where: Base-Base interactions energy: -178.587 where: short stacking energy: -79.547 Base-Backbone interact. energy: 1.292 local terms energy: -86.070420 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -17.768 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -116.706885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.706885 (E_RNA) where: Base-Base interactions energy: -43.945 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.295 local terms energy: -72.467333 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -109.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.355757 (E_RNA) where: Base-Base interactions energy: -40.553 where: short stacking energy: -21.784 Base-Backbone interact. energy: -0.298 local terms energy: -68.504820 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: 5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.732044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732044 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.468 local terms energy: -133.978425 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -387.084200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084200 (E_RNA) where: Base-Base interactions energy: -265.401 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.646 local terms energy: -121.037427 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -381.532297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.532297 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.607 local terms energy: -124.564543 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -356.691054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.691054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.691054 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.453 local terms energy: -117.905488 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.701 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -361.946406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.946406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.946406 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.092 local terms energy: -107.068941 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -285.714442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.714442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.714442 (E_RNA) where: Base-Base interactions energy: -194.275 where: short stacking energy: -76.677 Base-Backbone interact. energy: -0.363 local terms energy: -91.076641 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -262.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632109 (E_RNA) where: Base-Base interactions energy: -185.661 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.563 local terms energy: -76.407504 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.905 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -255.193500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.193500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.193500 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.133 local terms energy: -98.303774 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -111.863013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.863013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.863013 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -31.010 Base-Backbone interact. energy: 0.543 local terms energy: -63.883711 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: 3.911 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -121.947355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947355 (E_RNA) where: Base-Base interactions energy: -55.733 where: short stacking energy: -45.500 Base-Backbone interact. energy: 0.724 local terms energy: -66.938752 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -6.002 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -397.131397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131397 (E_RNA) where: Base-Base interactions energy: -272.152 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.617 local terms energy: -124.363146 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -378.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022506 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -119.217 Base-Backbone interact. energy: -1.477 local terms energy: -109.164508 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -383.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188180 (E_RNA) where: Base-Base interactions energy: -258.864 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.014 local terms energy: -124.310172 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.007 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -372.445649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.445649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.445649 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -111.881 Base-Backbone interact. energy: 0.335 local terms energy: -120.321607 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -348.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.267443 (E_RNA) where: Base-Base interactions energy: -229.555 where: short stacking energy: -106.332 Base-Backbone interact. energy: 2.085 local terms energy: -120.797872 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -298.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.823489 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.480 local terms energy: -96.799332 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.636390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636390 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -75.123 Base-Backbone interact. energy: 3.698 local terms energy: -92.102317 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -18.955 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -290.347144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.347144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.347144 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.178 local terms energy: -104.817127 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -27.863 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: 177 Temperature: 1.300000 Total energy: -115.654679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.654679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.654679 (E_RNA) where: Base-Base interactions energy: -38.988 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.079 local terms energy: -76.587527 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -106.369958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.369958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.369958 (E_RNA) where: Base-Base interactions energy: -41.729 where: short stacking energy: -38.264 Base-Backbone interact. energy: 0.650 local terms energy: -65.291325 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -381.376637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.376637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.376637 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.166 local terms energy: -123.525539 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -391.861767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.861767 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.073 local terms energy: -125.383356 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -31.251 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -379.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.025903 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.094 local terms energy: -116.056766 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -374.617092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.617092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.617092 (E_RNA) where: Base-Base interactions energy: -247.806 where: short stacking energy: -106.527 Base-Backbone interact. energy: -0.115 local terms energy: -126.695867 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -320.364552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.364552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.364552 (E_RNA) where: Base-Base interactions energy: -211.357 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.866 local terms energy: -108.142238 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -25.066 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -348.644419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644419 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -104.740 Base-Backbone interact. energy: 1.986 local terms energy: -106.263978 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -315.213761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.213761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.213761 (E_RNA) where: Base-Base interactions energy: -207.499 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.274 local terms energy: -107.439967 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -276.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.001821 (E_RNA) where: Base-Base interactions energy: -180.843 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.081 local terms energy: -95.077937 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -129.692664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.692664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.692664 (E_RNA) where: Base-Base interactions energy: -66.119 where: short stacking energy: -29.956 Base-Backbone interact. energy: -1.712 local terms energy: -61.861728 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: 0.889 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -107.978064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.978064 (E_RNA) where: Base-Base interactions energy: -32.799 where: short stacking energy: -32.790 Base-Backbone interact. energy: 0.069 local terms energy: -75.247525 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: 0.116 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -386.463910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.463910 (E_RNA) where: Base-Base interactions energy: -268.025 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.012 local terms energy: -118.426927 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -402.013903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.013903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013903 (E_RNA) where: Base-Base interactions energy: -267.143 where: short stacking energy: -126.768 Base-Backbone interact. energy: -0.497 local terms energy: -134.374230 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.060 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -377.223312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.223312 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.383 local terms energy: -122.292361 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -31.154 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -361.827284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.827284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.827284 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.019 local terms energy: -116.280514 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -331.472690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472690 (E_RNA) where: Base-Base interactions energy: -224.631 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.127 local terms energy: -106.714229 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.354 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -351.950822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.950822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.950822 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.233 local terms energy: -125.671722 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -344.402658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.402658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402658 (E_RNA) where: Base-Base interactions energy: -242.473 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.356 local terms energy: -101.573466 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -16.307 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -270.010803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.010803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010803 (E_RNA) where: Base-Base interactions energy: -174.662 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.264 local terms energy: -95.084687 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -117.390998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.390998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.390998 (E_RNA) where: Base-Base interactions energy: -48.207 where: short stacking energy: -38.637 Base-Backbone interact. energy: 0.543 local terms energy: -69.727374 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.711 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -112.191481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.191481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.191481 (E_RNA) where: Base-Base interactions energy: -41.779 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.486 local terms energy: -69.926107 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -401.644647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.644647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.644647 (E_RNA) where: Base-Base interactions energy: -272.260 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.117 local terms energy: -129.267561 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.659 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -374.564834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.564834 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.127 local terms energy: -116.374044 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -363.133426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.133426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.133426 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -107.180 Base-Backbone interact. energy: -0.233 local terms energy: -117.597827 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -34.660 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -389.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647373 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.052 local terms energy: -129.985089 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -18.176 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -373.233860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.233860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.233860 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.012 local terms energy: -118.948090 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.755 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -317.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.140568 (E_RNA) where: Base-Base interactions energy: -213.785 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.008 local terms energy: -103.347274 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -27.842 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -345.157590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157590 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.010 local terms energy: -108.350279 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -272.773420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.773420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.773420 (E_RNA) where: Base-Base interactions energy: -176.112 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.465 local terms energy: -96.195736 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.253 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: 180 Temperature: 1.300000 Total energy: -121.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135899 (E_RNA) where: Base-Base interactions energy: -53.769 where: short stacking energy: -37.700 Base-Backbone interact. energy: 0.448 local terms energy: -67.814198 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -112.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.189612 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -24.612 Base-Backbone interact. energy: -0.652 local terms energy: -64.649734 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -394.984975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984975 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.283 local terms energy: -133.303317 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -390.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.800304 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.454 local terms energy: -124.675175 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -377.202048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.202048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.202048 (E_RNA) where: Base-Base interactions energy: -252.735 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.100 local terms energy: -124.366579 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.989 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -366.294886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294886 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.392 local terms energy: -115.333342 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -344.669726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.669726 (E_RNA) where: Base-Base interactions energy: -239.030 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.108 local terms energy: -105.531996 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -14.496 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -343.079062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.079062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079062 (E_RNA) where: Base-Base interactions energy: -227.822 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.225 local terms energy: -115.032048 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -29.123 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: 181 Temperature: 1.200000 Total energy: -319.470088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.470088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.470088 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.529 local terms energy: -99.704656 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -271.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.342678 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -94.469 Base-Backbone interact. energy: -0.936 local terms energy: -87.680550 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -22.392 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: 181 Temperature: 1.300000 Total energy: -116.898218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.898218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898218 (E_RNA) where: Base-Base interactions energy: -37.821 where: short stacking energy: -37.741 Base-Backbone interact. energy: -0.107 local terms energy: -78.969530 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -113.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.611042 (E_RNA) where: Base-Base interactions energy: -54.518 where: short stacking energy: -35.154 Base-Backbone interact. energy: -0.536 local terms energy: -58.557203 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -388.169120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169120 (E_RNA) where: Base-Base interactions energy: -273.378 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.006 local terms energy: -114.785334 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -38.494 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -393.787068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787068 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.322 local terms energy: -134.946267 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -375.709818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.709818 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.002 local terms energy: -123.466203 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -380.269157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.269157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.269157 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.037 local terms energy: -120.788683 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -16.780 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -378.915567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915567 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.284 local terms energy: -115.846719 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -33.658 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -354.556564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556564 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -103.597 Base-Backbone interact. energy: -1.295 local terms energy: -114.686761 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -321.522026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.522026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.522026 (E_RNA) where: Base-Base interactions energy: -220.504 where: short stacking energy: -92.918 Base-Backbone interact. energy: -1.025 local terms energy: -99.993557 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -230.272717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.272717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272717 (E_RNA) where: Base-Base interactions energy: -143.298 where: short stacking energy: -60.419 Base-Backbone interact. energy: -1.050 local terms energy: -85.925147 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -108.247413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.247413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.247413 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.163 local terms energy: -75.262972 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -107.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285245 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -38.725 Base-Backbone interact. energy: 1.073 local terms energy: -66.099884 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -6.748 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -389.092218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.092218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.092218 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -123.154 Base-Backbone interact. energy: 1.320 local terms energy: -124.588516 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -386.345278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345278 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.841 local terms energy: -121.309982 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -381.963566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.963566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.963566 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.456 local terms energy: -117.378938 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -368.234995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.234995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.234995 (E_RNA) where: Base-Base interactions energy: -255.421 where: short stacking energy: -110.861 Base-Backbone interact. energy: -0.609 local terms energy: -112.205063 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -355.211527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.211527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.211527 (E_RNA) where: Base-Base interactions energy: -237.625 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.063 local terms energy: -117.524116 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -354.541022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.541022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.541022 (E_RNA) where: Base-Base interactions energy: -238.594 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.113 local terms energy: -115.833705 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -303.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.138378 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.148 local terms energy: -102.518460 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -233.763664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.763664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763664 (E_RNA) where: Base-Base interactions energy: -152.634 where: short stacking energy: -55.205 Base-Backbone interact. energy: -0.944 local terms energy: -80.185553 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -10.253 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -110.986352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.986352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.986352 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -34.408 Base-Backbone interact. energy: 0.280 local terms energy: -69.422175 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.386078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.386078 (E_RNA) where: Base-Base interactions energy: -46.691 where: short stacking energy: -30.537 Base-Backbone interact. energy: 1.611 local terms energy: -64.306474 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: 5.300 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: 184 Temperature: 0.900000 Total energy: -400.461854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.461854 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.261 local terms energy: -132.203762 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.027 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -384.159944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.159944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.159944 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.033 local terms energy: -128.007836 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -382.697130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.697130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697130 (E_RNA) where: Base-Base interactions energy: -255.862 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.786 local terms energy: -126.049279 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.023 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -367.667861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.667861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667861 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.066 local terms energy: -119.016717 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -364.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757475 (E_RNA) where: Base-Base interactions energy: -245.226 where: short stacking energy: -108.988 Base-Backbone interact. energy: -0.016 local terms energy: -119.515234 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -30.816 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -369.837009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.837009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.837009 (E_RNA) where: Base-Base interactions energy: -246.041 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.001 local terms energy: -123.794844 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -295.751869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.751869 (E_RNA) where: Base-Base interactions energy: -191.271 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.034 local terms energy: -104.446746 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -270.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.665432 (E_RNA) where: Base-Base interactions energy: -180.957 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.099 local terms energy: -89.609323 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -134.997413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.997413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.997413 (E_RNA) where: Base-Base interactions energy: -66.016 where: short stacking energy: -44.902 Base-Backbone interact. energy: 0.369 local terms energy: -69.350324 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -102.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.274505 (E_RNA) where: Base-Base interactions energy: -34.987 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.617 local terms energy: -66.670934 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -397.065190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.065190 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.000 local terms energy: -125.944089 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -393.273613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.273613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.273613 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.218 local terms energy: -125.787785 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -378.455266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455266 (E_RNA) where: Base-Base interactions energy: -252.502 where: short stacking energy: -104.304 Base-Backbone interact. energy: 0.481 local terms energy: -126.434054 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -376.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404841 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -112.027 Base-Backbone interact. energy: -0.823 local terms energy: -119.978455 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -365.514586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.514586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.514586 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.124 local terms energy: -105.923946 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -352.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349828 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.002 local terms energy: -112.642157 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -33.718 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -283.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.906552 (E_RNA) where: Base-Base interactions energy: -191.012 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.990 local terms energy: -91.904716 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -271.148369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.148369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.148369 (E_RNA) where: Base-Base interactions energy: -173.882 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.011 local terms energy: -97.255661 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -26.829 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -112.572146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.572146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.572146 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -47.614 Base-Backbone interact. energy: 2.241 local terms energy: -67.198566 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -113.238732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.238732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.238732 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.023 local terms energy: -72.645222 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -6.000 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -393.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.750131 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.075 local terms energy: -126.741363 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -388.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272630 (E_RNA) where: Base-Base interactions energy: -263.912 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.001 local terms energy: -124.359490 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -371.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.293707 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.011 local terms energy: -123.034558 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -366.775841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.775841 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.106 local terms energy: -106.618615 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -359.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.978595 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -109.358 Base-Backbone interact. energy: -1.308 local terms energy: -109.523288 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.605 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -357.824251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824251 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -107.442 Base-Backbone interact. energy: -0.267 local terms energy: -114.046814 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -281.421834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.421834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.421834 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -71.952 Base-Backbone interact. energy: -1.484 local terms energy: -95.502201 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -296.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.802248 (E_RNA) where: Base-Base interactions energy: -201.266 where: short stacking energy: -75.331 Base-Backbone interact. energy: 1.239 local terms energy: -96.775311 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -18.775 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: 186 Temperature: 1.300000 Total energy: -119.226347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.226347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.226347 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -35.573 Base-Backbone interact. energy: 0.744 local terms energy: -69.268565 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -105.596044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.596044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.596044 (E_RNA) where: Base-Base interactions energy: -47.662 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.316 local terms energy: -57.617454 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -394.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805719 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.538 local terms energy: -127.630682 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -381.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097894 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.002 local terms energy: -115.597271 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.703 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: 187 Temperature: 1.000000 Total energy: -370.360544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.360544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.360544 (E_RNA) where: Base-Base interactions energy: -248.629 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.693 local terms energy: -121.038899 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -364.850524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.850524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.850524 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.262 local terms energy: -118.644486 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -363.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.818481 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.003 local terms energy: -120.975487 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.640 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -353.038408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.038408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.038408 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.637 local terms energy: -107.610653 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -13.682 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: 187 Temperature: 1.200000 Total energy: -257.326223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.326223 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -76.769 Base-Backbone interact. energy: 0.065 local terms energy: -89.988684 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -314.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.542620 (E_RNA) where: Base-Base interactions energy: -216.586 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.743 local terms energy: -97.213468 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.515 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: 187 Temperature: 1.300000 Total energy: -111.579726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579726 (E_RNA) where: Base-Base interactions energy: -44.700 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.281 local terms energy: -66.599579 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -117.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.295766 (E_RNA) where: Base-Base interactions energy: -35.662 where: short stacking energy: -36.562 Base-Backbone interact. energy: 1.894 local terms energy: -83.528045 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -2.228 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: 188 Temperature: 0.900000 Total energy: -394.250023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250023 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.027 local terms energy: -127.369782 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.425 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: 188 Temperature: 0.950000 Total energy: -387.751239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.751239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.751239 (E_RNA) where: Base-Base interactions energy: -267.292 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.623 local terms energy: -119.836422 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -372.430077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430077 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.087 local terms energy: -125.293618 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -29.584 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -363.535190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535190 (E_RNA) where: Base-Base interactions energy: -253.357 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.536 local terms energy: -109.642059 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -378.368356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368356 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.072 local terms energy: -124.927871 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.982 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -354.453141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.453141 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.756 local terms energy: -113.054246 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -304.474221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.474221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.474221 (E_RNA) where: Base-Base interactions energy: -209.176 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.789 local terms energy: -94.508931 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -251.264215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.264215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.264215 (E_RNA) where: Base-Base interactions energy: -160.023 where: short stacking energy: -62.485 Base-Backbone interact. energy: -1.160 local terms energy: -90.080706 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -112.917257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.917257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.917257 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -37.156 Base-Backbone interact. energy: 1.607 local terms energy: -62.083053 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -104.954888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954888 (E_RNA) where: Base-Base interactions energy: -49.195 where: short stacking energy: -17.979 Base-Backbone interact. energy: -0.321 local terms energy: -55.438579 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -7.684 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: 189 Temperature: 0.900000 Total energy: -396.218932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218932 (E_RNA) where: Base-Base interactions energy: -270.384 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.026 local terms energy: -125.808054 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -375.688052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688052 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.070 local terms energy: -124.034916 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -377.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.140683 (E_RNA) where: Base-Base interactions energy: -263.136 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.243 local terms energy: -113.761609 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -363.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.648769 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.403 local terms energy: -118.139962 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -360.906373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.906373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.906373 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -107.705 Base-Backbone interact. energy: 0.160 local terms energy: -112.962138 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -364.616796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616796 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.080 local terms energy: -118.520030 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.560 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -317.905505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.905505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.905505 (E_RNA) where: Base-Base interactions energy: -202.994 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.077 local terms energy: -114.834379 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -22.154 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -262.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.401297 (E_RNA) where: Base-Base interactions energy: -173.796 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.769 local terms energy: -87.836844 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.028 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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -125.435861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435861 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -44.994 Base-Backbone interact. energy: 1.832 local terms energy: -68.405017 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 2.705 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -109.401426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.401426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.401426 (E_RNA) where: Base-Base interactions energy: -34.732 where: short stacking energy: -28.411 Base-Backbone interact. energy: -1.355 local terms energy: -73.314684 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -382.545322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.545322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.545322 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.047 local terms energy: -118.760753 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -33.521 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -381.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163646 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.192 local terms energy: -133.469128 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.164 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -379.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.376060 (E_RNA) where: Base-Base interactions energy: -254.783 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.239 local terms energy: -124.354520 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -367.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509636 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.001 local terms energy: -118.385732 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -356.360317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.360317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.360317 (E_RNA) where: Base-Base interactions energy: -237.240 where: short stacking energy: -105.418 Base-Backbone interact. energy: -1.055 local terms energy: -118.065271 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -366.762533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762533 (E_RNA) where: Base-Base interactions energy: -252.241 where: short stacking energy: -110.652 Base-Backbone interact. energy: 0.350 local terms energy: -114.871350 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -291.542152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.542152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.542152 (E_RNA) where: Base-Base interactions energy: -198.287 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.519 local terms energy: -92.736223 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -14.568 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -258.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938598 (E_RNA) where: Base-Base interactions energy: -167.328 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.152 local terms energy: -91.458417 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -11.685 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -108.734841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734841 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -32.375 Base-Backbone interact. energy: -0.617 local terms energy: -70.562562 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.396861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.396861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.396861 (E_RNA) where: Base-Base interactions energy: -35.605 where: short stacking energy: -35.605 Base-Backbone interact. energy: -0.108 local terms energy: -75.684464 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -2.373 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -389.765174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.765174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765174 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.736 local terms energy: -128.884857 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -373.106186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.106186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.106186 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.063 local terms energy: -119.439973 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -373.600112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600112 (E_RNA) where: Base-Base interactions energy: -249.292 where: short stacking energy: -113.441 Base-Backbone interact. energy: 0.051 local terms energy: -124.358426 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -377.806743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.806743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.806743 (E_RNA) where: Base-Base interactions energy: -258.948 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.296 local terms energy: -118.563093 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -376.533467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.533467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533467 (E_RNA) where: Base-Base interactions energy: -254.265 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.036 local terms energy: -122.232381 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.518 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -354.447875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447875 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.408 local terms energy: -111.680310 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -228.168574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.168574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.168574 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -58.891 Base-Backbone interact. energy: -0.040 local terms energy: -85.823169 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -257.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.767146 (E_RNA) where: Base-Base interactions energy: -154.538 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.145 local terms energy: -103.083839 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -25.839 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -140.455889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.455889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.455889 (E_RNA) where: Base-Base interactions energy: -66.373 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.515 local terms energy: -73.568058 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -6.923 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -112.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948342 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -33.470 Base-Backbone interact. energy: 1.920 local terms energy: -70.150924 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -397.961947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.961947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.961947 (E_RNA) where: Base-Base interactions energy: -270.064 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.023 local terms energy: -127.875704 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.408 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -380.498824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.498824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.498824 (E_RNA) where: Base-Base interactions energy: -262.295 where: short stacking energy: -118.677 Base-Backbone interact. energy: -0.075 local terms energy: -118.128413 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -370.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.887629 (E_RNA) where: Base-Base interactions energy: -253.906 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.008 local terms energy: -116.973625 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -366.077238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.077238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.077238 (E_RNA) where: Base-Base interactions energy: -252.648 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.009 local terms energy: -113.420588 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -369.257904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.257904 (E_RNA) where: Base-Base interactions energy: -243.316 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.092 local terms energy: -125.849603 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -317.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.955460 (E_RNA) where: Base-Base interactions energy: -219.165 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.071 local terms energy: -98.719986 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -7.295 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -277.568279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.568279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.568279 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -69.776 Base-Backbone interact. energy: -1.387 local terms energy: -92.503800 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -211.984612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.984612 (E_RNA) where: Base-Base interactions energy: -120.959 where: short stacking energy: -57.995 Base-Backbone interact. energy: -1.524 local terms energy: -89.501028 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -111.301505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301505 (E_RNA) where: Base-Base interactions energy: -49.085 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.196 local terms energy: -62.020072 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -0.212 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -116.667824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.667824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.667824 (E_RNA) where: Base-Base interactions energy: -45.887 where: short stacking energy: -37.412 Base-Backbone interact. energy: -0.645 local terms energy: -70.135943 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -378.989179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989179 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.989 local terms energy: -115.404392 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -392.081629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.081629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.081629 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.004 local terms energy: -132.678896 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.080 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -361.821684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.821684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821684 (E_RNA) where: Base-Base interactions energy: -244.226 where: short stacking energy: -104.161 Base-Backbone interact. energy: -0.529 local terms energy: -117.066236 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -28.713 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -365.655274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655274 (E_RNA) where: Base-Base interactions energy: -239.821 where: short stacking energy: -102.178 Base-Backbone interact. energy: 0.501 local terms energy: -126.334380 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -362.578780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.578780 (E_RNA) where: Base-Base interactions energy: -247.461 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.474 local terms energy: -114.643907 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.137 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -311.789019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.789019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.789019 (E_RNA) where: Base-Base interactions energy: -205.124 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.522 local terms energy: -106.142763 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -296.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.470093 (E_RNA) where: Base-Base interactions energy: -206.787 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.550 local terms energy: -89.132668 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -216.619431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619431 (E_RNA) where: Base-Base interactions energy: -134.569 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.242 local terms energy: -81.808529 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -110.708463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.708463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.708463 (E_RNA) where: Base-Base interactions energy: -43.126 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.244 local terms energy: -67.337592 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -5.243 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: 193 Temperature: 1.350000 Total energy: -112.834059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.834059 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.890 local terms energy: -71.843447 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -401.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.623853 (E_RNA) where: Base-Base interactions energy: -270.423 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.823 local terms energy: -130.377967 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.219539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.219539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.219539 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.024 local terms energy: -120.252636 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -385.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404825 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.715 local terms energy: -118.336161 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -366.671641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671641 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.006 local terms energy: -119.548861 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -365.751705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.751705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.751705 (E_RNA) where: Base-Base interactions energy: -250.890 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.002 local terms energy: -114.859848 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -321.901386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.901386 (E_RNA) where: Base-Base interactions energy: -212.004 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.011 local terms energy: -109.885588 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -26.148 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -237.212503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212503 (E_RNA) where: Base-Base interactions energy: -143.065 where: short stacking energy: -82.276 Base-Backbone interact. energy: -1.036 local terms energy: -93.110841 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -287.532294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.532294 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -87.214 Base-Backbone interact. energy: 1.064 local terms energy: -89.247031 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -129.701861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.701861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.701861 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -33.838 Base-Backbone interact. energy: -0.066 local terms energy: -76.393690 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -10.128 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: 194 Temperature: 1.350000 Total energy: -119.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.616982 (E_RNA) where: Base-Base interactions energy: -47.377 where: short stacking energy: -42.581 Base-Backbone interact. energy: 0.139 local terms energy: -72.378839 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -1.879 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -394.289554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.289554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.289554 (E_RNA) where: Base-Base interactions energy: -266.426 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.233 local terms energy: -127.630127 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.878 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -381.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276562 (E_RNA) where: Base-Base interactions energy: -255.054 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.336 local terms energy: -125.886978 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.265 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -384.424864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424864 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.238 local terms energy: -119.219021 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -15.467 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -371.482612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.482612 (E_RNA) where: Base-Base interactions energy: -257.474 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.145 local terms energy: -113.862839 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.033 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: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -361.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.130913 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.067 local terms energy: -112.188525 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -344.102234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.102234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.102234 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -102.022 Base-Backbone interact. energy: -1.122 local terms energy: -108.983504 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -27.799 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -276.388222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.388222 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.378 local terms energy: -90.858471 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -15.946 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -281.293536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.293536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.293536 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.184 local terms energy: -88.450859 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -153.963970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.963970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.963970 (E_RNA) where: Base-Base interactions energy: -74.783 where: short stacking energy: -36.587 Base-Backbone interact. energy: 0.579 local terms energy: -79.759844 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -9.956 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: 195 Temperature: 1.350000 Total energy: -109.122179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.122179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.122179 (E_RNA) where: Base-Base interactions energy: -33.250 where: short stacking energy: -23.079 Base-Backbone interact. energy: 0.223 local terms energy: -76.095437 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -14.138 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -395.796548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.796548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.796548 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.048 local terms energy: -128.685809 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -381.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.819881 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.989 local terms energy: -119.904947 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.644 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -364.804783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.804783 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.109 local terms energy: -120.768553 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -375.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543050 (E_RNA) where: Base-Base interactions energy: -251.148 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.118 local terms energy: -124.276901 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -364.417405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.417405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.417405 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.575 local terms energy: -118.720390 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.549 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -376.603224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.603224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.603224 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.019 local terms energy: -118.010084 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -291.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.107601 (E_RNA) where: Base-Base interactions energy: -197.373 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.508 local terms energy: -93.227097 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -292.644986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.644986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.644986 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.472 local terms energy: -91.920901 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -108.463540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.463540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.463540 (E_RNA) where: Base-Base interactions energy: -29.605 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.121 local terms energy: -78.736816 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -0.305 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: 196 Temperature: 1.350000 Total energy: -103.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.363867 (E_RNA) where: Base-Base interactions energy: -38.961 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.747 local terms energy: -63.655794 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -392.603679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603679 (E_RNA) where: Base-Base interactions energy: -271.364 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.165 local terms energy: -121.074935 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.275 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -375.403991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.403991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403991 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.040 local terms energy: -129.082441 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.415 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -385.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.456279 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.009 local terms energy: -127.719396 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -368.907308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.907308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.907308 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.428 local terms energy: -112.224945 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.717 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -357.980728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.980728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.980728 (E_RNA) where: Base-Base interactions energy: -237.147 where: short stacking energy: -103.906 Base-Backbone interact. energy: 0.363 local terms energy: -121.197160 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -288.463009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.463009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.463009 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.293 local terms energy: -92.013768 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -18.645 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -332.230090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.230090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.230090 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.265 local terms energy: -100.910581 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -273.451557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.451557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451557 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -81.981 Base-Backbone interact. energy: 0.222 local terms energy: -81.470193 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -111.230496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.230496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.230496 (E_RNA) where: Base-Base interactions energy: -42.606 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.695 local terms energy: -67.929979 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -97.520573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.520573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520573 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -21.549 Base-Backbone interact. energy: -0.340 local terms energy: -59.770129 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -382.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537267 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.006 local terms energy: -115.683129 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.982 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -382.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140253 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.004 local terms energy: -126.917261 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.654 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -375.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.426357 (E_RNA) where: Base-Base interactions energy: -250.771 where: short stacking energy: -116.976 Base-Backbone interact. energy: -0.287 local terms energy: -124.368323 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -375.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231432 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.001 local terms energy: -118.916368 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -346.856819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.856819 (E_RNA) where: Base-Base interactions energy: -242.832 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.194 local terms energy: -103.830091 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -283.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.828550 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.687 local terms energy: -103.074828 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -277.728527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.728527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.728527 (E_RNA) where: Base-Base interactions energy: -192.761 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.324 local terms energy: -84.643709 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.462 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -338.017840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017840 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.022 local terms energy: -108.715510 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -30.128 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: 198 Temperature: 1.300000 Total energy: -117.103350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103350 (E_RNA) where: Base-Base interactions energy: -51.423 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.338 local terms energy: -65.342301 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -110.441282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441282 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.171 local terms energy: -76.951892 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -393.509940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509940 (E_RNA) where: Base-Base interactions energy: -269.667 where: short stacking energy: -122.992 Base-Backbone interact. energy: 2.322 local terms energy: -126.164448 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -391.427870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427870 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.814 local terms energy: -129.122563 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -366.352353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352353 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.641 local terms energy: -120.478813 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -34.213 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -359.694146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694146 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -114.691 Base-Backbone interact. energy: 0.591 local terms energy: -114.895441 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -360.693849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.693849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.693849 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -116.289 Base-Backbone interact. energy: 0.059 local terms energy: -116.830361 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -294.689290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689290 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.147 local terms energy: -100.709991 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -20.846 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -294.968201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.968201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.968201 (E_RNA) where: Base-Base interactions energy: -193.445 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.627 local terms energy: -100.896268 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -297.950321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.950321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.950321 (E_RNA) where: Base-Base interactions energy: -198.188 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.598 local terms energy: -99.164210 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -25.876 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: 199 Temperature: 1.300000 Total energy: -125.299047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.299047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.299047 (E_RNA) where: Base-Base interactions energy: -59.919 where: short stacking energy: -28.899 Base-Backbone interact. energy: -1.035 local terms energy: -64.345158 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -105.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.258156 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -40.683 Base-Backbone interact. energy: -0.210 local terms energy: -63.183704 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -391.396302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.396302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.396302 (E_RNA) where: Base-Base interactions energy: -262.999 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.004 local terms energy: -128.392628 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -37.434 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -377.795730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.795730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.795730 (E_RNA) where: Base-Base interactions energy: -252.003 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.026 local terms energy: -125.766780 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -383.527741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.527741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527741 (E_RNA) where: Base-Base interactions energy: -259.336 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.031 local terms energy: -124.160296 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -376.683492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.683492 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.874 local terms energy: -119.795894 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.897 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -360.591757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.591757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591757 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.064 local terms energy: -121.025932 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -281.756683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756683 (E_RNA) where: Base-Base interactions energy: -184.962 where: short stacking energy: -70.280 Base-Backbone interact. energy: -0.995 local terms energy: -95.799346 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -19.047 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -309.782927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.782927 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.824 local terms energy: -106.617049 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -29.508 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -268.796868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.796868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.796868 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.136 local terms energy: -83.797119 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -18.817 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -113.677603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677603 (E_RNA) where: Base-Base interactions energy: -43.431 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.090 local terms energy: -70.156341 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -119.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136554 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -28.605 Base-Backbone interact. energy: 0.343 local terms energy: -83.794048 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -393.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.451512 (E_RNA) where: Base-Base interactions energy: -270.325 where: short stacking energy: -121.192 Base-Backbone interact. energy: -1.341 local terms energy: -121.784959 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -384.329225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.329225 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.002 local terms energy: -124.712146 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -378.924974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.924974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.924974 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.130 local terms energy: -122.334022 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -381.370632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.370632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370632 (E_RNA) where: Base-Base interactions energy: -254.475 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.541 local terms energy: -126.355119 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -354.277897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.277897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.277897 (E_RNA) where: Base-Base interactions energy: -244.686 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.008 local terms energy: -109.583556 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -309.052357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.052357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.052357 (E_RNA) where: Base-Base interactions energy: -202.097 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.438 local terms energy: -106.517831 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -24.882 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -276.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.676545 (E_RNA) where: Base-Base interactions energy: -184.994 where: short stacking energy: -74.097 Base-Backbone interact. energy: 0.106 local terms energy: -91.788713 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -20.516 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -251.328872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328872 (E_RNA) where: Base-Base interactions energy: -165.738 where: short stacking energy: -71.213 Base-Backbone interact. energy: -0.805 local terms energy: -84.785870 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -113.009258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.009258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.009258 (E_RNA) where: Base-Base interactions energy: -31.506 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.104 local terms energy: -81.399540 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -106.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.905290 (E_RNA) where: Base-Base interactions energy: -38.577 where: short stacking energy: -38.577 Base-Backbone interact. energy: -0.775 local terms energy: -67.553931 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -1.423 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -395.908516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.908516 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.202 local terms energy: -127.468071 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -384.577584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577584 (E_RNA) where: Base-Base interactions energy: -263.387 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.109 local terms energy: -121.081381 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.843 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -390.287627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287627 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.009 local terms energy: -121.453856 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -360.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333900 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.008 local terms energy: -115.073583 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -384.868185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.868185 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.004 local terms energy: -122.734215 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -310.979138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979138 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.110 local terms energy: -104.336105 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -306.330947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330947 (E_RNA) where: Base-Base interactions energy: -220.199 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.048 local terms energy: -86.083631 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -25.281 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -268.459721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459721 (E_RNA) where: Base-Base interactions energy: -187.439 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.375 local terms energy: -80.646478 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -15.896 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: 202 Temperature: 1.300000 Total energy: -111.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.889925 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.654 local terms energy: -73.660315 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -0.233 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: 202 Temperature: 1.350000 Total energy: -140.690074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.690074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.690074 (E_RNA) where: Base-Base interactions energy: -73.475 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.410 local terms energy: -66.805875 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.857 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -391.611532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611532 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.113 local terms energy: -126.283356 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.417905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417905 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -119.210 Base-Backbone interact. energy: 2.175 local terms energy: -120.863611 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -35.844 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -379.466298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466298 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.065 local terms energy: -120.210276 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -368.189514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.189514 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.887 local terms energy: -110.888762 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.233 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: 203 Temperature: 1.100000 Total energy: -363.223075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.223075 (E_RNA) where: Base-Base interactions energy: -252.597 where: short stacking energy: -108.510 Base-Backbone interact. energy: -0.102 local terms energy: -110.524225 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -313.622062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.622062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.622062 (E_RNA) where: Base-Base interactions energy: -213.733 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.040 local terms energy: -99.849589 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -28.091 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -279.321121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.321121 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.090 local terms energy: -92.783236 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -242.780271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.780271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.780271 (E_RNA) where: Base-Base interactions energy: -155.369 where: short stacking energy: -72.108 Base-Backbone interact. energy: 0.687 local terms energy: -88.097896 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -108.583694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.583694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.583694 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -37.145 Base-Backbone interact. energy: -0.718 local terms energy: -62.875515 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -107.771619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.771619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.771619 (E_RNA) where: Base-Base interactions energy: -40.576 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.005 local terms energy: -67.191427 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -1.733 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: 204 Temperature: 0.900000 Total energy: -390.297358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297358 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.077 local terms energy: -121.214399 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -375.331949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.331949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.331949 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.253 local terms energy: -118.775887 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -373.005120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.005120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.005120 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.094 local terms energy: -125.300817 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.092 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -368.012170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.012170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.012170 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.054 local terms energy: -120.636740 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.501 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -366.569920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.569920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569920 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.170 local terms energy: -117.309819 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -16.692 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -317.346987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.346987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.346987 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.090 local terms energy: -110.185510 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -296.090610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090610 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.007 local terms energy: -100.065189 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -244.850623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.850623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.850623 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.094 local terms energy: -95.253462 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -18.336 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -133.035390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035390 (E_RNA) where: Base-Base interactions energy: -56.785 where: short stacking energy: -35.207 Base-Backbone interact. energy: -0.352 local terms energy: -75.898177 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -106.197878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.197878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.197878 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -31.450 Base-Backbone interact. energy: 0.386 local terms energy: -63.808343 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: 5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -381.065513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.065513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065513 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.528 local terms energy: -115.962085 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -31.724 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: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -385.404395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404395 (E_RNA) where: Base-Base interactions energy: -260.928 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.011 local terms energy: -124.465294 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -375.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.956810 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.031 local terms energy: -118.826728 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -359.697178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.697178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.697178 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.356 local terms energy: -116.818874 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -369.623944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.623944 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.005 local terms energy: -125.210570 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -328.828449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.828449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.828449 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -95.500 Base-Backbone interact. energy: -1.165 local terms energy: -112.366666 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -299.729603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.729603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729603 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -73.199 Base-Backbone interact. energy: 0.128 local terms energy: -96.444668 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -19.470 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -239.436248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.436248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.436248 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.632 local terms energy: -87.387119 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -16.713 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: 205 Temperature: 1.300000 Total energy: -126.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.520408 (E_RNA) where: Base-Base interactions energy: -50.291 where: short stacking energy: -41.508 Base-Backbone interact. energy: 0.284 local terms energy: -76.513681 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -103.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.413389 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.278 local terms energy: -67.878106 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -2.964 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -399.067358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.067358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067358 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -125.097 Base-Backbone interact. energy: -2.129 local terms energy: -132.495346 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -39.879 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: 206 Temperature: 0.950000 Total energy: -387.013964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.013964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013964 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -121.301 Base-Backbone interact. energy: 0.346 local terms energy: -129.698332 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -366.862264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.862264 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.743 local terms energy: -114.095060 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.159 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -380.880990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.880990 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -119.246 Base-Backbone interact. energy: -0.942 local terms energy: -123.092958 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -360.180177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.180177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.180177 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.003 local terms energy: -110.222575 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -349.128234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.128234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.128234 (E_RNA) where: Base-Base interactions energy: -239.662 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.063 local terms energy: -109.402676 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -311.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.606927 (E_RNA) where: Base-Base interactions energy: -217.699 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.080 local terms energy: -93.827659 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -235.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259296 (E_RNA) where: Base-Base interactions energy: -149.020 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.508 local terms energy: -85.731739 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -15.699 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: 206 Temperature: 1.300000 Total energy: -131.271385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.271385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.271385 (E_RNA) where: Base-Base interactions energy: -51.476 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.154 local terms energy: -79.641036 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -6.024 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: 206 Temperature: 1.350000 Total energy: -108.608965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.608965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.608965 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.112 local terms energy: -78.719337 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -394.699703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.699703 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.466 local terms energy: -128.965053 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -384.774657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.774657 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.591 local terms energy: -122.711423 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -376.249863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.249863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.249863 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -105.316 Base-Backbone interact. energy: -1.324 local terms energy: -121.758870 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -364.381377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.381377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.381377 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -102.841 Base-Backbone interact. energy: -0.040 local terms energy: -118.769291 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -360.557951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.557951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.557951 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.020 local terms energy: -120.496625 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -16.082 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -319.638342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.638342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.638342 (E_RNA) where: Base-Base interactions energy: -206.990 where: short stacking energy: -93.975 Base-Backbone interact. energy: 0.036 local terms energy: -112.684981 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -31.951 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -338.816757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816757 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.845 local terms energy: -107.669140 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -224.149372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.149372 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.283 local terms energy: -73.024079 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -110.069803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.069803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.069803 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -20.285 Base-Backbone interact. energy: -1.001 local terms energy: -68.051454 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: 4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -112.718178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.718178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.718178 (E_RNA) where: Base-Base interactions energy: -44.261 where: short stacking energy: -39.238 Base-Backbone interact. energy: -0.330 local terms energy: -68.127025 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -396.152818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.152818 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.815 local terms energy: -130.776646 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -380.704116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.704116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704116 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.659 local terms energy: -116.380625 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -36.829 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -381.373192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373192 (E_RNA) where: Base-Base interactions energy: -263.105 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.298 local terms energy: -117.969686 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -374.547933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.547933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.547933 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.031 local terms energy: -121.380030 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -34.889 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -330.958017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.958017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958017 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.006 local terms energy: -111.699202 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -31.115 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -349.220193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.220193 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -109.597 Base-Backbone interact. energy: 1.786 local terms energy: -111.029722 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -312.417956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.417956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.417956 (E_RNA) where: Base-Base interactions energy: -212.972 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.370 local terms energy: -99.075541 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -225.016409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.016409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.016409 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.318 local terms energy: -92.954307 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -116.264685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264685 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.674 local terms energy: -77.665239 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -7.881 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -119.367522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367522 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.501 local terms energy: -73.089963 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -10.618 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: 209 Temperature: 0.900000 Total energy: -391.431588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.431588 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.518 local terms energy: -120.576304 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.421 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -378.802480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.802480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.802480 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.051 local terms energy: -122.269926 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -386.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987668 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -118.979 Base-Backbone interact. energy: -1.154 local terms energy: -120.721880 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -374.517791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.517791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.517791 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.010 local terms energy: -116.033593 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -301.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.066168 (E_RNA) where: Base-Base interactions energy: -213.526 where: short stacking energy: -88.763 Base-Backbone interact. energy: 0.884 local terms energy: -88.424298 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -337.809230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.809230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.809230 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.560 local terms energy: -112.135936 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -344.226313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.226313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.226313 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.265 local terms energy: -113.013408 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -255.967063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.967063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.967063 (E_RNA) where: Base-Base interactions energy: -168.809 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.235 local terms energy: -86.923090 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -123.687870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.687870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.687870 (E_RNA) where: Base-Base interactions energy: -54.746 where: short stacking energy: -41.653 Base-Backbone interact. energy: -1.024 local terms energy: -67.917817 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -105.321479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.321479 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -33.889 Base-Backbone interact. energy: 0.281 local terms energy: -66.992007 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -13.733 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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -396.849934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.849934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.849934 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.301 local terms energy: -122.870195 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -39.741 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: 210 Temperature: 0.950000 Total energy: -389.676194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.676194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.676194 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.599 local terms energy: -125.986140 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -385.600363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600363 (E_RNA) where: Base-Base interactions energy: -263.376 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.645 local terms energy: -121.579105 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -372.748446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.748446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748446 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.166 local terms energy: -116.314070 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.899 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -354.532712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532712 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.003 local terms energy: -118.607092 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -320.462449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.462449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.462449 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.902 local terms energy: -105.279269 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.215 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -331.563579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.563579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.563579 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.091 local terms energy: -97.129215 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -279.772393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.772393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.772393 (E_RNA) where: Base-Base interactions energy: -182.687 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.181 local terms energy: -96.904988 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -118.027211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027211 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -32.610 Base-Backbone interact. energy: 1.261 local terms energy: -78.737882 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -1.415 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -108.954169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.954169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.954169 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.825 local terms energy: -69.879957 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -9.733 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -396.881484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881484 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.079 local terms energy: -124.510957 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -395.605670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.605670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.605670 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.122 local terms energy: -132.606096 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.560 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.430816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.430816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.430816 (E_RNA) where: Base-Base interactions energy: -246.331 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.499 local terms energy: -123.601538 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -367.405784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405784 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.052 local terms energy: -110.449255 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -30.401 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: 211 Temperature: 1.100000 Total energy: -368.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165703 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.024 local terms energy: -111.166166 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -331.916439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.916439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.916439 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.155 local terms energy: -97.965776 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -10.442 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -303.711703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.711703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.711703 (E_RNA) where: Base-Base interactions energy: -213.555 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.281 local terms energy: -89.875245 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -266.383592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.383592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.383592 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.179 local terms energy: -76.592701 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -122.837830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.837830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.837830 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -41.833 Base-Backbone interact. energy: -1.320 local terms energy: -78.193589 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -113.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337516 (E_RNA) where: Base-Base interactions energy: -48.807 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.482 local terms energy: -64.047705 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -388.610948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.610948 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -113.323 Base-Backbone interact. energy: -0.002 local terms energy: -117.849830 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -395.318265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.318265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.318265 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.811 local terms energy: -131.395402 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -40.243 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -381.153327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.153327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.153327 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.240 local terms energy: -114.426794 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -359.364094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364094 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.212 local terms energy: -110.820440 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -365.271923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.271923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.271923 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.003 local terms energy: -115.248134 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -359.637721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.637721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.637721 (E_RNA) where: Base-Base interactions energy: -243.595 where: short stacking energy: -113.192 Base-Backbone interact. energy: 0.638 local terms energy: -116.681442 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.711 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -315.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.166758 (E_RNA) where: Base-Base interactions energy: -216.599 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.246 local terms energy: -98.321948 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -292.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.486115 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.068 local terms energy: -99.911660 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -107.525171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525171 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -33.831 Base-Backbone interact. energy: -1.050 local terms energy: -64.573907 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -0.848 tors. eta vs tors. theta energy: -5.625 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -104.684895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.684895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.684895 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -22.309 Base-Backbone interact. energy: -0.256 local terms energy: -73.737785 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -393.952996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.952996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952996 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -119.356 Base-Backbone interact. energy: 0.072 local terms energy: -125.366403 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -22.140 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -376.648335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648335 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.252 local terms energy: -115.493924 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -19.005 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -375.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.414242 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.017 local terms energy: -127.196774 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -372.329196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.329196 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.093 local terms energy: -112.935370 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -345.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.589198 (E_RNA) where: Base-Base interactions energy: -246.928 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.180 local terms energy: -98.480930 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -12.518 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -349.060418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060418 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.007 local terms energy: -101.910871 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -321.632715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632715 (E_RNA) where: Base-Base interactions energy: -222.991 where: short stacking energy: -88.063 Base-Backbone interact. energy: -0.204 local terms energy: -98.437235 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -290.180713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.180713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.180713 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.232 local terms energy: -103.853172 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -143.466018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466018 (E_RNA) where: Base-Base interactions energy: -56.920 where: short stacking energy: -36.008 Base-Backbone interact. energy: 1.184 local terms energy: -87.730513 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -110.365937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.365937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.365937 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -28.536 Base-Backbone interact. energy: 2.189 local terms energy: -69.625685 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 1.453 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: 214 Temperature: 0.900000 Total energy: -396.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.001732 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.000 local terms energy: -132.728384 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -382.571811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.571811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.571811 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.434 local terms energy: -121.075589 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -382.047522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.047522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.047522 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.316 local terms energy: -117.898532 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -372.647471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.647471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.647471 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.034 local terms energy: -121.407892 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -365.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.696692 (E_RNA) where: Base-Base interactions energy: -244.908 where: short stacking energy: -110.765 Base-Backbone interact. energy: -0.587 local terms energy: -120.201645 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -356.645367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645367 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.324 local terms energy: -115.917452 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -319.005692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.005692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.005692 (E_RNA) where: Base-Base interactions energy: -211.107 where: short stacking energy: -88.410 Base-Backbone interact. energy: 0.194 local terms energy: -108.092768 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -27.850 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -304.980015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.980015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.980015 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.224 local terms energy: -93.832526 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -128.445089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.445089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.445089 (E_RNA) where: Base-Base interactions energy: -60.652 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.366 local terms energy: -67.426759 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -111.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.054355 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -32.652 Base-Backbone interact. energy: -1.346 local terms energy: -74.736034 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -393.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039142 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -121.868 Base-Backbone interact. energy: -1.121 local terms energy: -126.491229 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -378.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496820 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -110.868 Base-Backbone interact. energy: 0.367 local terms energy: -111.132965 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -375.822625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.822625 (E_RNA) where: Base-Base interactions energy: -254.735 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.629 local terms energy: -120.458490 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -370.949521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949521 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.004 local terms energy: -119.561827 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -367.291847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.291847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.291847 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.006 local terms energy: -117.374208 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -346.816469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.816469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.816469 (E_RNA) where: Base-Base interactions energy: -239.054 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.011 local terms energy: -107.751999 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -29.846 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -326.427189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.427189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.427189 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.305 local terms energy: -101.656402 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -310.702104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.702104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.702104 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.495 local terms energy: -94.015132 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -28.957 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -98.474796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.474796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.474796 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -31.644 Base-Backbone interact. energy: -0.223 local terms energy: -64.491000 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -1.509 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -104.704945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704945 (E_RNA) where: Base-Base interactions energy: -26.798 where: short stacking energy: -26.243 Base-Backbone interact. energy: -0.610 local terms energy: -77.297328 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -387.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.370906 (E_RNA) where: Base-Base interactions energy: -269.683 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.556 local terms energy: -117.132190 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -32.593 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -377.439771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.439771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.439771 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.010 local terms energy: -117.281713 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.288 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -382.159762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159762 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -117.037 Base-Backbone interact. energy: -0.008 local terms energy: -121.573141 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -372.561041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561041 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -107.498 Base-Backbone interact. energy: -0.190 local terms energy: -121.837295 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -359.111007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111007 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.158 local terms energy: -107.883556 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -345.000758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000758 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.020 local terms energy: -105.610779 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -309.516270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516270 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -85.211 Base-Backbone interact. energy: 0.397 local terms energy: -93.659562 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -289.250003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.250003 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -70.431 Base-Backbone interact. energy: -1.999 local terms energy: -96.015540 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -111.795192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.795192 (E_RNA) where: Base-Base interactions energy: -36.347 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.443 local terms energy: -75.005158 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -107.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.290794 (E_RNA) where: Base-Base interactions energy: -29.777 where: short stacking energy: -22.780 Base-Backbone interact. energy: -0.114 local terms energy: -77.399735 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.122 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -393.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225372 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.079 local terms energy: -123.050895 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -396.246753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.246753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246753 (E_RNA) where: Base-Base interactions energy: -273.237 where: short stacking energy: -120.155 Base-Backbone interact. energy: -0.133 local terms energy: -122.875993 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -374.606947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606947 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.489 local terms energy: -115.030797 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.108 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: 217 Temperature: 1.050000 Total energy: -380.114746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.114746 (E_RNA) where: Base-Base interactions energy: -256.277 where: short stacking energy: -111.460 Base-Backbone interact. energy: -1.109 local terms energy: -122.729028 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -363.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.933663 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.684 local terms energy: -111.728935 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -18.948 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -334.961807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.961807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.961807 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.108 local terms energy: -108.257541 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -15.245 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -320.521704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.521704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521704 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -98.894 Base-Backbone interact. energy: -1.887 local terms energy: -90.119668 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -32.356 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -285.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.744378 (E_RNA) where: Base-Base interactions energy: -190.794 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.294 local terms energy: -94.656826 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -114.818626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.818626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.818626 (E_RNA) where: Base-Base interactions energy: -37.903 where: short stacking energy: -34.905 Base-Backbone interact. energy: -0.319 local terms energy: -76.597007 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 4.042 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -106.776721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.776721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.776721 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -14.414 Base-Backbone interact. energy: -0.638 local terms energy: -64.254876 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: 4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -381.930008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.930008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.930008 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.174 local terms energy: -117.412970 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -380.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853503 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.381 local terms energy: -120.366865 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.004 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -376.549761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.549761 (E_RNA) where: Base-Base interactions energy: -256.141 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.443 local terms energy: -119.965909 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -379.200786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.200786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.200786 (E_RNA) where: Base-Base interactions energy: -265.770 where: short stacking energy: -117.659 Base-Backbone interact. energy: 2.665 local terms energy: -116.095820 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -360.377299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377299 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -111.970 Base-Backbone interact. energy: 0.155 local terms energy: -114.544462 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -350.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.958943 (E_RNA) where: Base-Base interactions energy: -235.289 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.010 local terms energy: -115.659863 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -298.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820045 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -84.488 Base-Backbone interact. energy: 0.270 local terms energy: -98.158588 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -289.297131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.297131 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -78.433 Base-Backbone interact. energy: -1.454 local terms energy: -94.945173 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -112.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.076583 (E_RNA) where: Base-Base interactions energy: -46.604 where: short stacking energy: -31.831 Base-Backbone interact. energy: -1.034 local terms energy: -64.438609 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -108.297560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297560 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.355 local terms energy: -71.153870 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.068874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.068874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.068874 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -124.568 Base-Backbone interact. energy: 0.534 local terms energy: -123.629494 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.351 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -378.657236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.657236 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.026 local terms energy: -125.182723 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -375.543228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.543228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.543228 (E_RNA) where: Base-Base interactions energy: -253.561 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.281 local terms energy: -121.701038 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -370.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.954805 (E_RNA) where: Base-Base interactions energy: -258.250 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.877 local terms energy: -111.827685 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -376.537723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.537723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.537723 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.041 local terms energy: -116.514428 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -357.400078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.400078 (E_RNA) where: Base-Base interactions energy: -242.812 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.281 local terms energy: -114.307440 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -285.787348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.787348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.787348 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -74.254 Base-Backbone interact. energy: 0.521 local terms energy: -96.567129 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -20.763 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -294.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103210 (E_RNA) where: Base-Base interactions energy: -212.448 where: short stacking energy: -83.061 Base-Backbone interact. energy: 2.357 local terms energy: -84.012294 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -138.757458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.757458 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.468 local terms energy: -66.885732 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -128.512397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.512397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.512397 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.399 local terms energy: -63.198306 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -401.254718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.254718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.254718 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -121.620 Base-Backbone interact. energy: -2.843 local terms energy: -125.690416 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.962 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: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -387.406202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.406202 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -117.616 Base-Backbone interact. energy: -1.027 local terms energy: -132.179303 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -374.288036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.288036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.288036 (E_RNA) where: Base-Base interactions energy: -254.985 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.002 local terms energy: -119.301139 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -369.407796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.407796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407796 (E_RNA) where: Base-Base interactions energy: -253.989 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.001 local terms energy: -115.418321 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -366.109274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.109274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.109274 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.081 local terms energy: -117.616470 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -361.479071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.479071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.479071 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.627 local terms energy: -109.872462 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -308.238525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.238525 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.414 local terms energy: -92.423100 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.651 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -281.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.128730 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.181 local terms energy: -95.608137 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -18.101 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -147.957525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.957525 (E_RNA) where: Base-Base interactions energy: -77.283 where: short stacking energy: -40.745 Base-Backbone interact. energy: 0.791 local terms energy: -71.464727 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -10.309 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -108.887238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.887238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.887238 (E_RNA) where: Base-Base interactions energy: -32.001 where: short stacking energy: -32.001 Base-Backbone interact. energy: 0.042 local terms energy: -76.928264 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -388.062316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.062316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.062316 (E_RNA) where: Base-Base interactions energy: -258.007 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.005 local terms energy: -130.049614 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.672 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -392.740134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740134 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.085 local terms energy: -127.308897 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -387.860456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.860456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.860456 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.014 local terms energy: -125.285276 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -377.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866030 (E_RNA) where: Base-Base interactions energy: -266.738 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.284 local terms energy: -110.844374 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -10.517 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -362.003622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.003622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.003622 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -103.828 Base-Backbone interact. energy: 0.749 local terms energy: -115.546270 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -331.203133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.203133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.203133 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.023 local terms energy: -113.792023 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -333.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432640 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.609 local terms energy: -110.664185 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.322 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -299.794341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.794341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.794341 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.826 local terms energy: -97.928856 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -121.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.713509 (E_RNA) where: Base-Base interactions energy: -45.693 where: short stacking energy: -44.076 Base-Backbone interact. energy: 0.619 local terms energy: -76.639931 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -1.124 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -99.405769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405769 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -27.444 Base-Backbone interact. energy: -2.059 local terms energy: -67.826752 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -392.803402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803402 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -127.535 Base-Backbone interact. energy: -0.010 local terms energy: -125.845453 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -40.607 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -390.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418975 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.040 local terms energy: -127.384362 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -375.241005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.241005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.241005 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.034 local terms energy: -123.258955 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -371.927483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.927483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.927483 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.055 local terms energy: -113.718793 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -344.701334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.701334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.701334 (E_RNA) where: Base-Base interactions energy: -243.268 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.045 local terms energy: -101.388515 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -27.898 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -354.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.322294 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.025 local terms energy: -103.426127 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -353.301031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.301031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301031 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -101.457 Base-Backbone interact. energy: 0.337 local terms energy: -106.508411 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -235.863383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.863383 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.841 local terms energy: -72.739298 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -119.359920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.359920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.359920 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.235 local terms energy: -73.459289 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -108.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.526570 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -22.512 Base-Backbone interact. energy: -0.269 local terms energy: -58.565273 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -2.748 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -394.419530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.419530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.419530 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.343 local terms energy: -130.420466 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -385.335531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.335531 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.041 local terms energy: -129.894979 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.762 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -376.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.117407 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.042 local terms energy: -124.539770 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -35.362 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -341.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.176426 (E_RNA) where: Base-Base interactions energy: -231.388 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.832 local terms energy: -108.957136 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.849 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -364.320513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320513 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.581 local terms energy: -119.041300 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -346.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.508169 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.028 local terms energy: -115.581073 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.413 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -351.829965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.829965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.829965 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.148 local terms energy: -117.767092 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -188.326541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.326541 (E_RNA) where: Base-Base interactions energy: -106.766 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.757 local terms energy: -80.802681 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -116.695510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.695510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.695510 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -42.392 Base-Backbone interact. energy: -0.313 local terms energy: -73.644607 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -101.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.524396 (E_RNA) where: Base-Base interactions energy: -33.004 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.349 local terms energy: -68.172092 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -386.966151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.966151 (E_RNA) where: Base-Base interactions energy: -269.039 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.117 local terms energy: -117.809498 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.409 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -389.284964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.284964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.284964 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -117.854 Base-Backbone interact. energy: -2.483 local terms energy: -128.327958 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -384.474450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474450 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.022 local terms energy: -130.557683 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -21.204 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -337.439279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.439279 (E_RNA) where: Base-Base interactions energy: -231.847 where: short stacking energy: -93.233 Base-Backbone interact. energy: 0.070 local terms energy: -105.661482 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -367.894548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894548 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -111.468 Base-Backbone interact. energy: 0.749 local terms energy: -119.272405 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.958 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -352.022961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022961 (E_RNA) where: Base-Base interactions energy: -234.183 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.100 local terms energy: -117.740114 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -285.644798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.644798 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -73.922 Base-Backbone interact. energy: -0.414 local terms energy: -100.308572 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -183.731992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731992 (E_RNA) where: Base-Base interactions energy: -115.339 where: short stacking energy: -42.923 Base-Backbone interact. energy: -0.902 local terms energy: -67.491003 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.274 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -132.142772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142772 (E_RNA) where: Base-Base interactions energy: -63.026 where: short stacking energy: -36.330 Base-Backbone interact. energy: -0.752 local terms energy: -68.364874 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: 0.735 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -102.360761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.360761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.360761 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -38.938 Base-Backbone interact. energy: 1.113 local terms energy: -60.597390 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -388.273061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.273061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.273061 (E_RNA) where: Base-Base interactions energy: -268.365 where: short stacking energy: -119.080 Base-Backbone interact. energy: -1.148 local terms energy: -118.759205 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -385.151795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.151795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151795 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.131 local terms energy: -121.087937 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -384.141839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.141839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.141839 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -113.487 Base-Backbone interact. energy: -2.327 local terms energy: -123.475942 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -370.842465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.842465 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.008 local terms energy: -121.844289 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -331.329280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.329280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.329280 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.653 local terms energy: -99.603597 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -338.534890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534890 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.625 local terms energy: -113.332379 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -345.556520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556520 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.040 local terms energy: -107.058581 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -224.211415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.211415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.211415 (E_RNA) where: Base-Base interactions energy: -135.257 where: short stacking energy: -58.777 Base-Backbone interact. energy: -0.207 local terms energy: -88.746846 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -123.507939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.507939 (E_RNA) where: Base-Base interactions energy: -45.995 where: short stacking energy: -33.235 Base-Backbone interact. energy: -0.305 local terms energy: -77.207746 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -115.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.180310 (E_RNA) where: Base-Base interactions energy: -48.137 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.203 local terms energy: -66.840110 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.545 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -393.364117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.364117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.364117 (E_RNA) where: Base-Base interactions energy: -265.180 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.251 local terms energy: -127.933111 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.444062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.444062 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.004 local terms energy: -126.910325 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -393.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011057 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.024 local terms energy: -128.583077 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.700 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -367.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.589694 (E_RNA) where: Base-Base interactions energy: -253.851 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.086 local terms energy: -113.652105 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -354.922637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.922637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.922637 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.013 local terms energy: -115.625615 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -322.769598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.769598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.769598 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -93.021 Base-Backbone interact. energy: 1.840 local terms energy: -107.628856 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -360.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992394 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.161 local terms energy: -118.892870 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -19.955 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -210.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.226049 (E_RNA) where: Base-Base interactions energy: -121.354 where: short stacking energy: -64.443 Base-Backbone interact. energy: -1.265 local terms energy: -87.607271 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -115.670647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.670647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.670647 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -34.865 Base-Backbone interact. energy: -0.239 local terms energy: -68.857114 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.473870 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -33.244 Base-Backbone interact. energy: 0.975 local terms energy: -65.333521 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 3.936 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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -397.378982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.378982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.378982 (E_RNA) where: Base-Base interactions energy: -266.178 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.019 local terms energy: -131.182073 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -386.203194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.203194 (E_RNA) where: Base-Base interactions energy: -268.329 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.012 local terms energy: -117.862323 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -36.112 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: 227 Temperature: 1.000000 Total energy: -393.391176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.391176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.391176 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.243 local terms energy: -122.402006 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.595 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -374.841009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.841009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.841009 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.016 local terms energy: -116.809352 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -20.176 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -360.993058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.993058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.993058 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -99.676 Base-Backbone interact. energy: -0.312 local terms energy: -116.025656 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -354.336289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.336289 (E_RNA) where: Base-Base interactions energy: -247.105 where: short stacking energy: -107.914 Base-Backbone interact. energy: -0.858 local terms energy: -106.373469 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -306.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.650469 (E_RNA) where: Base-Base interactions energy: -208.449 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.350 local terms energy: -97.852328 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -122.913342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.913342 (E_RNA) where: Base-Base interactions energy: -46.832 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.295 local terms energy: -75.785712 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -8.881 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -174.435150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.435150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.435150 (E_RNA) where: Base-Base interactions energy: -101.653 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.234 local terms energy: -72.548782 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -13.261 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: 227 Temperature: 1.350000 Total energy: -118.360606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.360606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.360606 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.074 local terms energy: -73.447705 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -392.661603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.661603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.661603 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.480 local terms energy: -126.967339 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -37.749 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -382.216403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216403 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -118.155 Base-Backbone interact. energy: -1.612 local terms energy: -118.842668 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -384.540569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.540569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540569 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.001 local terms energy: -116.267252 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -372.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615094 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.002 local terms energy: -117.290618 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -377.514039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514039 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.016 local terms energy: -121.735985 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -363.418917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418917 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.004 local terms energy: -119.337883 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -35.572 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -299.749833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.749833 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.935 local terms energy: -96.824311 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -118.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.355220 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.451 local terms energy: -78.050045 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -164.098091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.098091 (E_RNA) where: Base-Base interactions energy: -91.884 where: short stacking energy: -50.864 Base-Backbone interact. energy: -1.155 local terms energy: -71.058357 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -117.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067817 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -31.469 Base-Backbone interact. energy: 0.682 local terms energy: -77.507013 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -5.156 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -389.815841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815841 (E_RNA) where: Base-Base interactions energy: -262.577 where: short stacking energy: -119.401 Base-Backbone interact. energy: -2.329 local terms energy: -124.909838 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -39.327 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -386.983907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.983907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.983907 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.006 local terms energy: -122.606232 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -376.338098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.338098 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.750 local terms energy: -122.867363 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.642 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: 229 Temperature: 1.050000 Total energy: -370.443808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.443808 (E_RNA) where: Base-Base interactions energy: -257.827 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.440 local terms energy: -112.176802 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -365.567617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.567617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.567617 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.023 local terms energy: -107.349335 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.829 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -350.120518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120518 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.216 local terms energy: -109.375277 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.276 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -325.427014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.427014 (E_RNA) where: Base-Base interactions energy: -225.455 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.096 local terms energy: -99.876473 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -124.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596788 (E_RNA) where: Base-Base interactions energy: -48.127 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.874 local terms energy: -75.595628 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -15.362 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -135.539409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.539409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.539409 (E_RNA) where: Base-Base interactions energy: -61.895 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.014 local terms energy: -73.630585 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -108.174651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.174651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.174651 (E_RNA) where: Base-Base interactions energy: -36.400 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.374 local terms energy: -71.400976 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -401.016513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.016513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.016513 (E_RNA) where: Base-Base interactions energy: -271.283 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.517 local terms energy: -129.216310 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -37.983 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -389.190307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190307 (E_RNA) where: Base-Base interactions energy: -265.789 where: short stacking energy: -120.269 Base-Backbone interact. energy: -0.021 local terms energy: -123.380131 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -34.586 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -376.241455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.241455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241455 (E_RNA) where: Base-Base interactions energy: -255.851 where: short stacking energy: -108.067 Base-Backbone interact. energy: -0.635 local terms energy: -119.755079 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -370.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340536 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.043 local terms energy: -116.706268 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -372.633355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633355 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -112.090 Base-Backbone interact. energy: 0.714 local terms energy: -117.910982 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -19.446 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -340.560038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.560038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.560038 (E_RNA) where: Base-Base interactions energy: -235.913 where: short stacking energy: -100.443 Base-Backbone interact. energy: 1.010 local terms energy: -105.657238 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -336.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.657956 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -94.688 Base-Backbone interact. energy: -0.233 local terms energy: -104.256458 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -124.283905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.283905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.283905 (E_RNA) where: Base-Base interactions energy: -46.586 where: short stacking energy: -39.581 Base-Backbone interact. energy: -2.203 local terms energy: -75.494397 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -116.934317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.934317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934317 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.842 local terms energy: -69.995942 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -1.694 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: 230 Temperature: 1.350000 Total energy: -113.331277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.331277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.331277 (E_RNA) where: Base-Base interactions energy: -38.511 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.331 local terms energy: -74.489152 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -386.487453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487453 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.295 local terms energy: -126.262362 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -390.422580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422580 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.966 local terms energy: -121.719778 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -365.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721164 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.419 local terms energy: -120.882295 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -367.628202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.628202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.628202 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.262 local terms energy: -119.911901 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -363.837992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.837992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.837992 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -105.086 Base-Backbone interact. energy: 0.570 local terms energy: -116.894055 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.646 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -313.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.908171 (E_RNA) where: Base-Base interactions energy: -210.706 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.155 local terms energy: -103.047361 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -13.788 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -298.482504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.482504 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.403 local terms energy: -91.121780 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -119.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.749610 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -41.286 Base-Backbone interact. energy: -0.550 local terms energy: -67.193816 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -0.207 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -116.304295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304295 (E_RNA) where: Base-Base interactions energy: -44.580 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.286 local terms energy: -71.437987 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -122.293184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.293184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.293184 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -32.584 Base-Backbone interact. energy: 0.932 local terms energy: -78.035999 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -387.075054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075054 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.040 local terms energy: -127.313156 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -381.045825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.045825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045825 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.034 local terms energy: -129.071350 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -369.897933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.897933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897933 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -102.261 Base-Backbone interact. energy: -0.001 local terms energy: -121.875939 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -375.498395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.498395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.498395 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.367 local terms energy: -122.063891 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -361.726306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.726306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.726306 (E_RNA) where: Base-Base interactions energy: -240.786 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.298 local terms energy: -120.642405 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -320.798172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.798172 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -84.237 Base-Backbone interact. energy: 0.697 local terms energy: -99.283185 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -19.711 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -296.783829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.783829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.783829 (E_RNA) where: Base-Base interactions energy: -195.522 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.105 local terms energy: -101.157065 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -127.213155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.213155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.213155 (E_RNA) where: Base-Base interactions energy: -50.280 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.256 local terms energy: -76.677116 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.100 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -111.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671605 (E_RNA) where: Base-Base interactions energy: -41.672 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.460 local terms energy: -69.539244 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: 4.385 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: 232 Temperature: 1.350000 Total energy: -105.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.744564 (E_RNA) where: Base-Base interactions energy: -40.109 where: short stacking energy: -35.795 Base-Backbone interact. energy: -0.639 local terms energy: -64.996602 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: 6.425 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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -393.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933215 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.042 local terms energy: -124.143324 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -387.728488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.728488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.728488 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.520 local terms energy: -130.069676 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -383.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.064604 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.021 local terms energy: -123.826029 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -378.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478651 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -122.715 Base-Backbone interact. energy: -0.104 local terms energy: -118.463603 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -38.313 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: 233 Temperature: 1.100000 Total energy: -360.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220361 (E_RNA) where: Base-Base interactions energy: -246.266 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.363 local terms energy: -113.591354 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -306.181372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.181372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.181372 (E_RNA) where: Base-Base interactions energy: -212.875 where: short stacking energy: -81.633 Base-Backbone interact. energy: 0.825 local terms energy: -94.130415 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -314.676603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676603 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -85.694 Base-Backbone interact. energy: -1.231 local terms energy: -96.631160 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -162.292820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.292820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.292820 (E_RNA) where: Base-Base interactions energy: -75.227 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.075 local terms energy: -86.990971 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -11.832 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -119.013054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.013054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.013054 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.122 local terms energy: -69.872565 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -102.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670984 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -38.043 Base-Backbone interact. energy: 0.077 local terms energy: -64.343095 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -389.515576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515576 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -123.769 Base-Backbone interact. energy: -1.169 local terms energy: -127.719927 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.677 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -391.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299543 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.322 local terms energy: -126.925701 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -374.671110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.671110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.671110 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.301 local terms energy: -116.205816 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.713 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -368.769947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.769947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769947 (E_RNA) where: Base-Base interactions energy: -253.081 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.001 local terms energy: -115.688094 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -372.566577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.566577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566577 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.830 local terms energy: -121.267276 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -321.187310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187310 (E_RNA) where: Base-Base interactions energy: -215.764 where: short stacking energy: -83.076 Base-Backbone interact. energy: 2.920 local terms energy: -108.342892 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -323.006191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006191 (E_RNA) where: Base-Base interactions energy: -209.285 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.508 local terms energy: -113.212956 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -31.153 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -128.545575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.545575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.545575 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -49.370 Base-Backbone interact. energy: -1.176 local terms energy: -76.776650 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -109.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.897339 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -29.619 Base-Backbone interact. energy: 0.058 local terms energy: -70.575976 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -120.482632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.482632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.482632 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -35.490 Base-Backbone interact. energy: -0.573 local terms energy: -75.732113 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -1.397 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -394.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.786216 (E_RNA) where: Base-Base interactions energy: -267.537 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.081 local terms energy: -127.168443 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.831 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -387.462400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.462400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.462400 (E_RNA) where: Base-Base interactions energy: -267.675 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.015 local terms energy: -119.772360 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -369.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.413925 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.004 local terms energy: -118.705201 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -367.042758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042758 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.248 local terms energy: -119.156695 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -355.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111558 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.165 local terms energy: -118.030214 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -320.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.675613 (E_RNA) where: Base-Base interactions energy: -213.348 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.284 local terms energy: -107.043827 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -306.274813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.274813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274813 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.266 local terms energy: -97.030637 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -26.168 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -125.764440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.764440 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -46.332 Base-Backbone interact. energy: -1.270 local terms energy: -78.262585 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -111.547811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.547811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.547811 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -34.006 Base-Backbone interact. energy: 0.239 local terms energy: -75.294179 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -107.935932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.935932 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -24.623 Base-Backbone interact. energy: -0.486 local terms energy: -77.685359 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: 8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -385.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.495659 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.829 local terms energy: -129.469612 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -382.972907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.972907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972907 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.030 local terms energy: -126.224396 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -381.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369829 (E_RNA) where: Base-Base interactions energy: -261.992 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.248 local terms energy: -119.129521 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -369.393189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.393189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.393189 (E_RNA) where: Base-Base interactions energy: -252.029 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.002 local terms energy: -117.362211 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -357.236836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.236836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236836 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -111.142 Base-Backbone interact. energy: 0.522 local terms energy: -118.533430 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -252.641301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.641301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.641301 (E_RNA) where: Base-Base interactions energy: -171.084 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.652 local terms energy: -80.905895 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -11.748 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -297.416650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.416650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.416650 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.897 local terms energy: -100.762214 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -127.844769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.844769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.844769 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.060 local terms energy: -61.312999 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -112.770524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.770524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.770524 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.381 local terms energy: -59.674017 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: 1.399 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -111.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.194795 (E_RNA) where: Base-Base interactions energy: -41.637 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.187 local terms energy: -69.370356 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -4.326 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -392.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100268 (E_RNA) where: Base-Base interactions energy: -269.464 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.004 local terms energy: -122.632849 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.383767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.383767 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.327 local terms energy: -123.385876 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -372.793272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.793272 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.536 local terms energy: -123.176993 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -370.616863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.616863 (E_RNA) where: Base-Base interactions energy: -258.696 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.320 local terms energy: -111.601588 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -352.095653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.095653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.095653 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.052 local terms energy: -109.527533 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.154 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -308.255087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.255087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.255087 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -82.300 Base-Backbone interact. energy: -1.420 local terms energy: -112.347697 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -244.827631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.827631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.827631 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.644 local terms energy: -72.807681 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -4.681 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -156.823559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.823559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.823559 (E_RNA) where: Base-Base interactions energy: -73.586 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.129 local terms energy: -83.108880 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -7.305 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -116.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.970317 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.389 local terms energy: -78.629950 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -108.933524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.933524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.933524 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -41.068 Base-Backbone interact. energy: 0.925 local terms energy: -69.670427 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -7.791 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: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -393.820902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820902 (E_RNA) where: Base-Base interactions energy: -268.448 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.475 local terms energy: -124.898103 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -388.014293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.014293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.014293 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -114.435 Base-Backbone interact. energy: 3.237 local terms energy: -123.966973 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -37.778 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: 238 Temperature: 1.000000 Total energy: -376.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.891550 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -109.742 Base-Backbone interact. energy: 0.758 local terms energy: -126.406951 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -33.420 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -367.090213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.090213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.090213 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.281 local terms energy: -112.030403 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -359.302321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302321 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.810 local terms energy: -108.674828 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -313.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.306513 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -84.048 Base-Backbone interact. energy: -0.644 local terms energy: -96.178537 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.442 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -267.950552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.950552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.950552 (E_RNA) where: Base-Base interactions energy: -180.978 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.723 local terms energy: -86.249687 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -178.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.641594 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.041 local terms energy: -85.738319 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -116.915378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.915378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.915378 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -37.276 Base-Backbone interact. energy: -1.071 local terms energy: -77.153013 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -1.518 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: 238 Temperature: 1.350000 Total energy: -104.012389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.012389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012389 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.180 local terms energy: -65.266748 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -389.292578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292578 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.001 local terms energy: -119.804919 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -385.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.714474 (E_RNA) where: Base-Base interactions energy: -264.871 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.005 local terms energy: -120.838142 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.664 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -381.210575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.210575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.210575 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.233 local terms energy: -119.927170 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -376.333798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.333798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.333798 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.022 local terms energy: -124.327494 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -360.456961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.456961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.456961 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.661 local terms energy: -112.466288 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -258.188348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.188348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.188348 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -70.676 Base-Backbone interact. energy: 3.193 local terms energy: -87.364362 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -11.997 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -304.871897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.871897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.871897 (E_RNA) where: Base-Base interactions energy: -202.979 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.103 local terms energy: -101.790108 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -27.021 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: 239 Temperature: 1.250000 Total energy: -183.356799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.356799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.356799 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.158 local terms energy: -84.745917 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -155.379528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.379528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.379528 (E_RNA) where: Base-Base interactions energy: -87.618 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.357 local terms energy: -67.404273 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -104.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.269514 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -32.208 Base-Backbone interact. energy: -0.299 local terms energy: -71.762229 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -10.970 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -394.852805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.852805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852805 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.020 local terms energy: -125.792042 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.737 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: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -385.099532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.099532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.099532 (E_RNA) where: Base-Base interactions energy: -263.791 where: short stacking energy: -117.562 Base-Backbone interact. energy: -1.299 local terms energy: -120.010205 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -375.055028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.055028 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.660 local terms energy: -115.262536 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -374.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.699707 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.003 local terms energy: -122.539432 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -377.031868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031868 (E_RNA) where: Base-Base interactions energy: -254.519 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.058 local terms energy: -122.454643 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -260.988872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.988872 (E_RNA) where: Base-Base interactions energy: -170.621 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.999 local terms energy: -89.368320 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -14.758 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -310.921500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.921500 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -97.255 Base-Backbone interact. energy: 2.833 local terms energy: -104.267873 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -28.171 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -202.591567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.591567 (E_RNA) where: Base-Base interactions energy: -116.744 where: short stacking energy: -62.901 Base-Backbone interact. energy: -0.156 local terms energy: -85.691572 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -5.591 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -156.493907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.493907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.493907 (E_RNA) where: Base-Base interactions energy: -90.488 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.519 local terms energy: -65.487195 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -98.041665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.041665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041665 (E_RNA) where: Base-Base interactions energy: -30.160 where: short stacking energy: -21.628 Base-Backbone interact. energy: -0.385 local terms energy: -67.496234 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: 6.532 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: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -399.067801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.067801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067801 (E_RNA) where: Base-Base interactions energy: -265.802 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.090 local terms energy: -133.175770 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.586 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -391.608213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.608213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.608213 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.064 local terms energy: -127.787209 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -369.189832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.189832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.189832 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -103.343 Base-Backbone interact. energy: -1.361 local terms energy: -118.592412 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -368.742722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742722 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.265 local terms energy: -112.585206 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.697 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -371.609957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609957 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.001 local terms energy: -120.717190 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -314.725552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.725552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.725552 (E_RNA) where: Base-Base interactions energy: -212.303 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.426 local terms energy: -101.996735 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -257.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.152488 (E_RNA) where: Base-Base interactions energy: -162.219 where: short stacking energy: -64.342 Base-Backbone interact. energy: -1.347 local terms energy: -93.587193 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.382 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -185.844711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.844711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.844711 (E_RNA) where: Base-Base interactions energy: -116.091 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.399 local terms energy: -69.354397 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -110.050580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.050580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.050580 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.071 local terms energy: -65.455523 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -11.316 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -105.308499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.308499 (E_RNA) where: Base-Base interactions energy: -41.544 where: short stacking energy: -34.509 Base-Backbone interact. energy: 0.075 local terms energy: -63.839776 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -389.923863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923863 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -111.114 Base-Backbone interact. energy: -1.183 local terms energy: -132.096629 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.472 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -391.558146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.558146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558146 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.532 local terms energy: -120.583212 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -373.254195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.254195 (E_RNA) where: Base-Base interactions energy: -248.474 where: short stacking energy: -114.681 Base-Backbone interact. energy: 0.347 local terms energy: -125.127399 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -372.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023757 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.348 local terms energy: -120.596886 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -33.813 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -367.780099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.780099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.780099 (E_RNA) where: Base-Base interactions energy: -249.675 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.501 local terms energy: -117.604181 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -318.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.530534 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.198 local terms energy: -113.568894 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -25.920 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -248.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.562622 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.153 local terms energy: -107.741445 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -260.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.996049 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -60.585 Base-Backbone interact. energy: 0.002 local terms energy: -91.114107 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -16.691 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -110.311928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.311928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.311928 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -31.515 Base-Backbone interact. energy: -0.403 local terms energy: -73.005560 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -1.281 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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -113.906804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906804 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.440 local terms energy: -73.619222 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -393.212864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.212864 (E_RNA) where: Base-Base interactions energy: -271.950 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.036 local terms energy: -121.226502 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -388.505916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.505916 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.027 local terms energy: -125.764387 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -36.170 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -373.461203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.461203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.461203 (E_RNA) where: Base-Base interactions energy: -250.803 where: short stacking energy: -103.806 Base-Backbone interact. energy: 0.127 local terms energy: -122.785644 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -362.133208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.133208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.133208 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.012 local terms energy: -107.193412 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.004 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: 243 Temperature: 1.100000 Total energy: -320.528458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528458 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.548 local terms energy: -102.659649 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -318.000857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.000857 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.306 local terms energy: -110.191677 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -268.916960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.916960 (E_RNA) where: Base-Base interactions energy: -177.033 where: short stacking energy: -81.794 Base-Backbone interact. energy: 0.419 local terms energy: -92.303324 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -236.776567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.776567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.776567 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.016 local terms energy: -90.560363 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -107.362700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362700 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.217 local terms energy: -69.932250 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -116.201141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.201141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.201141 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -44.086 Base-Backbone interact. energy: -0.746 local terms energy: -67.739793 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -394.000946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.000946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.000946 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -118.984 Base-Backbone interact. energy: 0.339 local terms energy: -130.379435 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.823 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -383.062740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.062740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.062740 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.553 local terms energy: -122.875958 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.975 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: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -370.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380460 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.016 local terms energy: -121.966217 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -364.661530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.661530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661530 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.197 local terms energy: -117.506916 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -318.862384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.862384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.862384 (E_RNA) where: Base-Base interactions energy: -214.112 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.002 local terms energy: -104.748311 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -312.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263042 (E_RNA) where: Base-Base interactions energy: -203.461 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.170 local terms energy: -108.631753 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.027 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -277.390360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390360 (E_RNA) where: Base-Base interactions energy: -181.420 where: short stacking energy: -76.115 Base-Backbone interact. energy: 1.687 local terms energy: -97.657179 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -218.955232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.955232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.955232 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -61.720 Base-Backbone interact. energy: -1.193 local terms energy: -74.844498 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -108.924514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.924514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.924514 (E_RNA) where: Base-Base interactions energy: -32.027 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.315 local terms energy: -76.583001 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -112.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380198 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -36.867 Base-Backbone interact. energy: 1.009 local terms energy: -59.336440 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -387.250778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250778 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.001 local terms energy: -126.363879 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -379.652089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.652089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.652089 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -109.804 Base-Backbone interact. energy: 0.755 local terms energy: -131.539857 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -381.007890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007890 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.124 local terms energy: -117.761937 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.256 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -370.877790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.877790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.877790 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.037 local terms energy: -124.355739 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -325.238417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.238417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238417 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.006 local terms energy: -109.797330 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -317.955738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.955738 (E_RNA) where: Base-Base interactions energy: -210.874 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.144 local terms energy: -106.937850 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -286.056473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.056473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.056473 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -81.291 Base-Backbone interact. energy: 1.765 local terms energy: -99.589480 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -21.948 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -236.932121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.932121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.932121 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.665 local terms energy: -94.783815 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -117.234539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234539 (E_RNA) where: Base-Base interactions energy: -59.002 where: short stacking energy: -43.531 Base-Backbone interact. energy: -2.020 local terms energy: -56.212486 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -117.792074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.792074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.792074 (E_RNA) where: Base-Base interactions energy: -44.955 where: short stacking energy: -44.955 Base-Backbone interact. energy: 1.803 local terms energy: -74.639671 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -399.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.847784 (E_RNA) where: Base-Base interactions energy: -272.220 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.001 local terms energy: -127.626351 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.988 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -385.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.593715 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.009 local terms energy: -124.047956 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -373.874267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874267 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.442 local terms energy: -116.505810 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -30.663 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -368.046602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.046602 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.128 local terms energy: -109.754177 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.507 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -353.471941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.471941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.471941 (E_RNA) where: Base-Base interactions energy: -239.222 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.281 local terms energy: -113.968837 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -15.475 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -317.608270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.608270 (E_RNA) where: Base-Base interactions energy: -219.508 where: short stacking energy: -93.381 Base-Backbone interact. energy: 0.097 local terms energy: -98.197046 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -264.679752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.679752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.679752 (E_RNA) where: Base-Base interactions energy: -161.527 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.482 local terms energy: -102.669830 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -18.081 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -249.227688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.227688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.227688 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.516 local terms energy: -84.935037 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -14.177 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -117.287148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.287148 (E_RNA) where: Base-Base interactions energy: -55.122 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.169 local terms energy: -61.996823 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -105.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.565770 (E_RNA) where: Base-Base interactions energy: -33.582 where: short stacking energy: -33.283 Base-Backbone interact. energy: -0.133 local terms energy: -71.851599 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: 3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -398.016980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.016980 (E_RNA) where: Base-Base interactions energy: -275.104 where: short stacking energy: -121.903 Base-Backbone interact. energy: 0.561 local terms energy: -123.473860 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -33.632 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -391.680251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.680251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.680251 (E_RNA) where: Base-Base interactions energy: -270.301 where: short stacking energy: -124.369 Base-Backbone interact. energy: -0.001 local terms energy: -121.378939 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -376.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.150385 (E_RNA) where: Base-Base interactions energy: -250.250 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.142 local terms energy: -125.757987 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -367.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.862057 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.500 local terms energy: -110.000363 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -33.901 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -360.881759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881759 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.287 local terms energy: -114.731077 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -322.185777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185777 (E_RNA) where: Base-Base interactions energy: -213.245 where: short stacking energy: -93.805 Base-Backbone interact. energy: 1.384 local terms energy: -110.324646 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.241 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: 247 Temperature: 1.200000 Total energy: -273.873925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.873925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.873925 (E_RNA) where: Base-Base interactions energy: -188.718 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.191 local terms energy: -84.965049 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -254.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.713610 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.247 local terms energy: -93.425283 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -128.554987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.554987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.554987 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -41.427 Base-Backbone interact. energy: 0.286 local terms energy: -79.139065 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -100.863114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.863114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.863114 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.179 local terms energy: -56.812596 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -403.757210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757210 (E_RNA) where: Base-Base interactions energy: -277.180 where: short stacking energy: -122.969 Base-Backbone interact. energy: 0.391 local terms energy: -126.967906 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.061 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -390.330267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330267 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.445 local terms energy: -122.561745 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.527 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -376.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620752 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.825 local terms energy: -122.965959 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -376.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470017 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.001 local terms energy: -121.210722 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -369.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.456405 (E_RNA) where: Base-Base interactions energy: -257.643 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.455 local terms energy: -111.358821 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.013 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: 248 Temperature: 1.150000 Total energy: -312.631301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.631301 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.526 local terms energy: -104.524656 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.511 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -245.129487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.129487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.129487 (E_RNA) where: Base-Base interactions energy: -166.920 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.050 local terms energy: -78.159568 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -11.225 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -274.501467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.501467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.501467 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.372 local terms energy: -96.498770 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -116.848373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.848373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.848373 (E_RNA) where: Base-Base interactions energy: -48.637 where: short stacking energy: -48.544 Base-Backbone interact. energy: 0.572 local terms energy: -68.782958 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -115.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.273310 (E_RNA) where: Base-Base interactions energy: -31.381 where: short stacking energy: -20.067 Base-Backbone interact. energy: 0.169 local terms energy: -84.060787 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: 4.362 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -395.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731772 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.010 local terms energy: -128.761568 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -379.827716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.827716 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.829 local terms energy: -121.693875 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -382.021324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.021324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.021324 (E_RNA) where: Base-Base interactions energy: -262.806 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.323 local terms energy: -118.892398 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -377.210839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.210839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.210839 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.003 local terms energy: -120.177918 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.722 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -365.028898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.028898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.028898 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.039 local terms energy: -117.065738 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -306.870982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.870982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.870982 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -83.135 Base-Backbone interact. energy: -0.101 local terms energy: -105.685664 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -25.976 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -249.628311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.628311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.628311 (E_RNA) where: Base-Base interactions energy: -153.165 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.280 local terms energy: -96.183223 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -11.787 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -272.678265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.678265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678265 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.050 local terms energy: -83.377032 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -107.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.763337 (E_RNA) where: Base-Base interactions energy: -45.041 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.173 local terms energy: -62.549348 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.571293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.571293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.571293 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.410 local terms energy: -67.831603 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -392.591913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.591913 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.001 local terms energy: -126.389526 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -388.904461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.904461 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.019 local terms energy: -124.935201 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.460 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: 250 Temperature: 1.000000 Total energy: -382.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.311240 (E_RNA) where: Base-Base interactions energy: -261.311 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.004 local terms energy: -120.996707 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -37.248 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -373.938158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938158 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.132 local terms energy: -118.332476 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.451 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -369.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254275 (E_RNA) where: Base-Base interactions energy: -259.257 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.004 local terms energy: -109.993875 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -303.942166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.942166 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.283 local terms energy: -108.400760 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -290.870061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.870061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870061 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.029 local terms energy: -100.358166 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -254.533927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.533927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.533927 (E_RNA) where: Base-Base interactions energy: -165.897 where: short stacking energy: -78.026 Base-Backbone interact. energy: -1.910 local terms energy: -86.726627 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -119.592145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.592145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.592145 (E_RNA) where: Base-Base interactions energy: -50.484 where: short stacking energy: -34.727 Base-Backbone interact. energy: -0.273 local terms energy: -68.835219 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -117.330370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.330370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.330370 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -35.020 Base-Backbone interact. energy: 0.302 local terms energy: -66.870821 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -386.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368334 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.004 local terms energy: -123.644834 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -394.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.049258 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.493 local terms energy: -125.476387 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.666 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -378.820452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820452 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.007 local terms energy: -128.939356 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -377.099180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099180 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.010 local terms energy: -125.044097 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -361.967761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.967761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.967761 (E_RNA) where: Base-Base interactions energy: -246.689 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.868 local terms energy: -114.410261 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.842 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -329.188688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.188688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.188688 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.022 local terms energy: -103.429642 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -30.789 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -283.209900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.209900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.209900 (E_RNA) where: Base-Base interactions energy: -184.876 where: short stacking energy: -82.527 Base-Backbone interact. energy: -1.044 local terms energy: -97.290787 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -207.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195373 (E_RNA) where: Base-Base interactions energy: -134.697 where: short stacking energy: -59.941 Base-Backbone interact. energy: 0.367 local terms energy: -72.865490 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -111.002494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.002494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.002494 (E_RNA) where: Base-Base interactions energy: -33.864 where: short stacking energy: -25.208 Base-Backbone interact. energy: -0.271 local terms energy: -76.867512 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -110.269594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.269594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.269594 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -28.749 Base-Backbone interact. energy: -1.689 local terms energy: -74.872500 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -396.229661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.229661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.229661 (E_RNA) where: Base-Base interactions energy: -268.029 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.584 local terms energy: -127.616798 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -380.714402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.714402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.714402 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.230 local terms energy: -126.119140 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -376.162125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.162125 (E_RNA) where: Base-Base interactions energy: -253.592 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.654 local terms energy: -121.916553 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -374.577602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.577602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.577602 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.356 local terms energy: -116.641738 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.432 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -307.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.481678 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -92.067 Base-Backbone interact. energy: -1.215 local terms energy: -101.191659 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -352.403842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.403842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403842 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -103.808 Base-Backbone interact. energy: 0.652 local terms energy: -111.439000 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -270.654021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.654021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.654021 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.078 local terms energy: -106.415572 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -223.902373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902373 (E_RNA) where: Base-Base interactions energy: -132.332 where: short stacking energy: -52.462 Base-Backbone interact. energy: -1.837 local terms energy: -89.733127 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -107.236941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236941 (E_RNA) where: Base-Base interactions energy: -46.213 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.394 local terms energy: -60.629518 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 0.024 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -105.440852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.440852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440852 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.037 local terms energy: -64.420768 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.930 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: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -389.358573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.358573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.358573 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.551 local terms energy: -120.695279 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -379.681059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.681059 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.535 local terms energy: -122.408932 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -376.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.712174 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -105.205 Base-Backbone interact. energy: -0.119 local terms energy: -113.882625 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -369.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.400339 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.054 local terms energy: -117.267491 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -336.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.187157 (E_RNA) where: Base-Base interactions energy: -231.828 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.578 local terms energy: -103.780382 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -361.228787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.228787 (E_RNA) where: Base-Base interactions energy: -241.002 where: short stacking energy: -109.533 Base-Backbone interact. energy: -1.914 local terms energy: -118.312801 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -34.711 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -288.633620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.633620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.633620 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.716 local terms energy: -101.066828 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.058 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -227.350439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.350439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.350439 (E_RNA) where: Base-Base interactions energy: -142.828 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.412 local terms energy: -84.110176 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -15.334 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -114.121994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.121994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.121994 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.166 local terms energy: -60.713739 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -3.680 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -103.594174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.594174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594174 (E_RNA) where: Base-Base interactions energy: -45.103 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.538 local terms energy: -57.952956 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -1.119 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -396.520822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520822 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.742 local terms energy: -126.979932 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.527 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -390.345510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.345510 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.056 local terms energy: -124.790679 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.714 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -393.524048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.524048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.524048 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -120.066 Base-Backbone interact. energy: -1.105 local terms energy: -129.330379 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -366.799090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.799090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.799090 (E_RNA) where: Base-Base interactions energy: -254.658 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.083 local terms energy: -112.058418 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -31.933 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -356.306512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.306512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.306512 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.057 local terms energy: -110.604585 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -364.001178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.001178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.001178 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.101 local terms energy: -114.868751 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -231.390910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.390910 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.225 local terms energy: -75.129280 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -227.510884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.510884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.510884 (E_RNA) where: Base-Base interactions energy: -143.926 where: short stacking energy: -67.101 Base-Backbone interact. energy: 0.002 local terms energy: -83.587597 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.641 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -111.503529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.503529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.503529 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.376 local terms energy: -67.193108 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -3.862 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: 254 Temperature: 1.350000 Total energy: -112.605336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.605336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.605336 (E_RNA) where: Base-Base interactions energy: -36.014 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.439 local terms energy: -76.151794 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -392.063688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.063688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063688 (E_RNA) where: Base-Base interactions energy: -268.617 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.147 local terms energy: -123.299224 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -386.287162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287162 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.607 local terms energy: -124.936456 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -386.603153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.603153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603153 (E_RNA) where: Base-Base interactions energy: -272.070 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.444 local terms energy: -114.089250 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.613 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -376.406194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.406194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406194 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.024 local terms energy: -117.745272 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -349.550917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.550917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.550917 (E_RNA) where: Base-Base interactions energy: -242.937 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.045 local terms energy: -106.569046 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -371.973221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.973221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973221 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -112.236 Base-Backbone interact. energy: 0.554 local terms energy: -116.417861 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -278.146844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146844 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.004 local terms energy: -101.943806 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -18.812 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: 255 Temperature: 1.250000 Total energy: -191.270278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.270278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.270278 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.386 local terms energy: -80.691091 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -179.308175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.308175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.308175 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.237 local terms energy: -71.786656 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -98.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.764515 (E_RNA) where: Base-Base interactions energy: -27.907 where: short stacking energy: -24.268 Base-Backbone interact. energy: -1.584 local terms energy: -69.273689 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -397.182382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.182382 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.221 local terms energy: -132.428961 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -389.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891953 (E_RNA) where: Base-Base interactions energy: -265.033 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.787 local terms energy: -124.071645 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -369.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407658 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.223 local terms energy: -121.456670 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -366.872031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872031 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.596 local terms energy: -122.535738 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -359.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.902748 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.361 local terms energy: -111.633460 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -333.786443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.786443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.786443 (E_RNA) where: Base-Base interactions energy: -218.115 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.171 local terms energy: -115.500024 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -270.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.625824 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.725 local terms energy: -95.754003 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -22.153 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: 256 Temperature: 1.250000 Total energy: -173.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.670539 (E_RNA) where: Base-Base interactions energy: -97.763 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.869 local terms energy: -75.037862 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -161.522280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.522280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.522280 (E_RNA) where: Base-Base interactions energy: -84.537 where: short stacking energy: -37.045 Base-Backbone interact. energy: -1.087 local terms energy: -75.898891 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.941780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.941780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.941780 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -28.919 Base-Backbone interact. energy: 1.230 local terms energy: -59.999202 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -0.220 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -392.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380464 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -118.225 Base-Backbone interact. energy: -1.038 local terms energy: -128.400878 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.807 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -382.142346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.142346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.142346 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -117.287 Base-Backbone interact. energy: 0.189 local terms energy: -125.297666 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.886 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -385.594205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.594205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.594205 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.022 local terms energy: -124.307861 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -380.906316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.906316 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.461 local terms energy: -118.631966 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -360.973259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.973259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.973259 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -110.113 Base-Backbone interact. energy: 0.194 local terms energy: -113.556920 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -293.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.559141 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.037 local terms energy: -99.947927 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -301.710282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710282 (E_RNA) where: Base-Base interactions energy: -190.282 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.811 local terms energy: -110.617086 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -142.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.882064 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.926 local terms energy: -71.425374 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -8.941 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -185.344044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.344044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.344044 (E_RNA) where: Base-Base interactions energy: -115.537 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.946 local terms energy: -68.860913 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -104.855136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855136 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -22.927 Base-Backbone interact. energy: 2.851 local terms energy: -65.063335 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: 1.062 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.695879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695879 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.266 local terms energy: -128.191507 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.634408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.634408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.634408 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.004 local terms energy: -129.433708 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -385.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359726 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -110.644 Base-Backbone interact. energy: -1.265 local terms energy: -132.934273 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -365.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.048030 (E_RNA) where: Base-Base interactions energy: -250.486 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.001 local terms energy: -114.560919 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -364.621527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.621527 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.018 local terms energy: -103.334867 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -292.635026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.635026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.635026 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.498 local terms energy: -103.369437 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -305.013845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.013845 (E_RNA) where: Base-Base interactions energy: -207.189 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.194 local terms energy: -97.630873 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.565 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: 258 Temperature: 1.250000 Total energy: -131.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.574691 (E_RNA) where: Base-Base interactions energy: -55.152 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.903 local terms energy: -75.519621 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -203.876398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.876398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.876398 (E_RNA) where: Base-Base interactions energy: -134.117 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.602 local terms energy: -69.156692 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -107.793692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.793692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.793692 (E_RNA) where: Base-Base interactions energy: -40.366 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.170 local terms energy: -67.258277 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -394.873853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.873853 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.316 local terms energy: -128.053493 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -391.986407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.986407 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.652 local terms energy: -136.983484 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.393 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -379.835658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.835658 (E_RNA) where: Base-Base interactions energy: -263.499 where: short stacking energy: -117.762 Base-Backbone interact. energy: 0.288 local terms energy: -116.624352 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -372.642654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.642654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642654 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.050 local terms energy: -112.035618 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -363.026525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.026525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026525 (E_RNA) where: Base-Base interactions energy: -244.616 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.135 local terms energy: -118.275817 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -316.001900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.001900 (E_RNA) where: Base-Base interactions energy: -212.675 where: short stacking energy: -94.666 Base-Backbone interact. energy: -0.719 local terms energy: -102.607682 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -286.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.765096 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -72.079 Base-Backbone interact. energy: -0.283 local terms energy: -106.459429 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.429 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: 259 Temperature: 1.250000 Total energy: -175.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.244278 (E_RNA) where: Base-Base interactions energy: -101.207 where: short stacking energy: -49.305 Base-Backbone interact. energy: -0.085 local terms energy: -73.952172 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -123.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.418290 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.276 local terms energy: -76.389612 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -105.057047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.057047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.057047 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.126 local terms energy: -67.065049 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -396.469566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.469566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.469566 (E_RNA) where: Base-Base interactions energy: -270.985 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.447 local terms energy: -125.037920 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -390.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029555 (E_RNA) where: Base-Base interactions energy: -265.827 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.367 local terms energy: -123.835315 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -374.658427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658427 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.712 local terms energy: -118.291166 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -375.823209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.823209 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.081 local terms energy: -122.330936 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.597 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -365.931538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.931538 (E_RNA) where: Base-Base interactions energy: -272.711 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.025 local terms energy: -93.195593 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -317.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.550255 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.429 local terms energy: -90.973588 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -294.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.314200 (E_RNA) where: Base-Base interactions energy: -190.126 where: short stacking energy: -77.381 Base-Backbone interact. energy: -0.136 local terms energy: -104.051957 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -196.659363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.659363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.659363 (E_RNA) where: Base-Base interactions energy: -117.429 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.466 local terms energy: -78.764534 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -6.813 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -124.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517189 (E_RNA) where: Base-Base interactions energy: -53.991 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.321 local terms energy: -70.205794 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -3.505 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -115.488634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.488634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.488634 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.212 local terms energy: -72.831343 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -388.805663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805663 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.002 local terms energy: -125.159456 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -34.111 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -385.381458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.381458 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.027 local terms energy: -130.589575 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -382.790724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.790724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.790724 (E_RNA) where: Base-Base interactions energy: -262.649 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.283 local terms energy: -119.858906 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -367.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299937 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -110.243 Base-Backbone interact. energy: 1.519 local terms energy: -118.434330 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -31.144 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -365.775887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.775887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.775887 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.428 local terms energy: -124.778755 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.107 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -313.541613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.541613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541613 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.023 local terms energy: -114.101307 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.026 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -300.602938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.602938 (E_RNA) where: Base-Base interactions energy: -198.407 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.253 local terms energy: -101.942479 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -20.460 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -216.075912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.075912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.075912 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -55.800 Base-Backbone interact. energy: 0.780 local terms energy: -85.805817 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -10.599 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -116.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.509175 (E_RNA) where: Base-Base interactions energy: -54.753 where: short stacking energy: -33.684 Base-Backbone interact. energy: 0.605 local terms energy: -62.361415 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -110.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.035748 (E_RNA) where: Base-Base interactions energy: -37.945 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.277 local terms energy: -71.813854 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.873 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: 262 Temperature: 0.900000 Total energy: -388.683262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.683262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.683262 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.001 local terms energy: -126.141728 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -383.784037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.784037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.784037 (E_RNA) where: Base-Base interactions energy: -262.716 where: short stacking energy: -122.030 Base-Backbone interact. energy: 0.827 local terms energy: -121.894812 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -374.852204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.852204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.852204 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -111.828 Base-Backbone interact. energy: 1.078 local terms energy: -119.674644 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -31.001 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -370.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978364 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.290 local terms energy: -121.696770 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -358.404317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404317 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -109.449 Base-Backbone interact. energy: -0.004 local terms energy: -112.485194 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -273.310266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.310266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.310266 (E_RNA) where: Base-Base interactions energy: -173.003 where: short stacking energy: -71.601 Base-Backbone interact. energy: -0.262 local terms energy: -100.044818 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -311.999592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.999592 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.021 local terms energy: -104.266750 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -233.945416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.945416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.945416 (E_RNA) where: Base-Base interactions energy: -148.684 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.159 local terms energy: -85.102127 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -108.823022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.823022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823022 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.597 local terms energy: -71.761687 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -103.621077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.621077 (E_RNA) where: Base-Base interactions energy: -35.788 where: short stacking energy: -29.052 Base-Backbone interact. energy: 2.450 local terms energy: -70.282421 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -2.935 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -408.850124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.850124 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.242 local terms energy: -133.703764 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.564 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -381.448330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.448330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448330 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.017 local terms energy: -123.195232 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.951 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -354.598210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.598210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.598210 (E_RNA) where: Base-Base interactions energy: -236.676 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.143 local terms energy: -117.779882 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -371.509299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.509299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.509299 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -112.951 Base-Backbone interact. energy: 0.849 local terms energy: -121.249124 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -368.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769353 (E_RNA) where: Base-Base interactions energy: -253.033 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.178 local terms energy: -115.558273 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.155 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -335.675799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.675799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.675799 (E_RNA) where: Base-Base interactions energy: -236.516 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.604 local terms energy: -98.556423 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -304.357666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.357666 (E_RNA) where: Base-Base interactions energy: -200.112 where: short stacking energy: -87.406 Base-Backbone interact. energy: -0.477 local terms energy: -103.767812 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -244.452728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452728 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -71.636 Base-Backbone interact. energy: -0.508 local terms energy: -91.903160 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -18.066 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -107.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.267995 (E_RNA) where: Base-Base interactions energy: -47.104 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.249 local terms energy: -59.915664 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: 3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -107.774068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.774068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.774068 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -39.189 Base-Backbone interact. energy: -0.420 local terms energy: -66.772823 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.969 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -385.876107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876107 (E_RNA) where: Base-Base interactions energy: -263.434 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.377 local terms energy: -122.065296 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -391.830628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830628 (E_RNA) where: Base-Base interactions energy: -273.311 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.020 local terms energy: -118.500366 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -386.147341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.147341 (E_RNA) where: Base-Base interactions energy: -266.703 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.002 local terms energy: -119.442878 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -380.322881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.322881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.322881 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.441 local terms energy: -123.121030 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -359.483123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483123 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.169 local terms energy: -107.291674 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -355.733874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.733874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.733874 (E_RNA) where: Base-Base interactions energy: -237.222 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.298 local terms energy: -118.213715 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -251.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.658051 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.013 local terms energy: -95.307601 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -267.021994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.021994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.021994 (E_RNA) where: Base-Base interactions energy: -180.748 where: short stacking energy: -72.275 Base-Backbone interact. energy: -1.110 local terms energy: -85.164420 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -116.160991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.160991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.160991 (E_RNA) where: Base-Base interactions energy: -45.500 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.327 local terms energy: -70.333827 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -11.992 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -92.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.922739 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -36.498 Base-Backbone interact. energy: 0.770 local terms energy: -57.088647 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -389.659002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.659002 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -113.478 Base-Backbone interact. energy: -0.004 local terms energy: -128.391743 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -388.828985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.828985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.828985 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -115.381 Base-Backbone interact. energy: 1.106 local terms energy: -125.549552 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -383.598227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598227 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -122.659 Base-Backbone interact. energy: -1.126 local terms energy: -115.984571 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.177427 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.158 local terms energy: -110.421988 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -363.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.474658 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.060 local terms energy: -115.868864 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.228 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -351.600730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.600730 (E_RNA) where: Base-Base interactions energy: -230.611 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.235 local terms energy: -120.755319 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -257.565982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.565982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.565982 (E_RNA) where: Base-Base interactions energy: -154.382 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.133 local terms energy: -103.051797 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -15.309 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -208.241829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.241829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241829 (E_RNA) where: Base-Base interactions energy: -124.193 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.167 local terms energy: -83.882594 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -9.733 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: 265 Temperature: 1.300000 Total energy: -108.496941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496941 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -32.904 Base-Backbone interact. energy: -0.127 local terms energy: -75.324410 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -5.704 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: 265 Temperature: 1.350000 Total energy: -97.979715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979715 (E_RNA) where: Base-Base interactions energy: -33.942 where: short stacking energy: -28.519 Base-Backbone interact. energy: 0.494 local terms energy: -64.531571 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -382.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995224 (E_RNA) where: Base-Base interactions energy: -258.294 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.068 local terms energy: -124.633248 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -388.028455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.028455 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -113.566 Base-Backbone interact. energy: -2.345 local terms energy: -127.055457 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.522 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -369.608462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.608462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608462 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.006 local terms energy: -122.350984 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -382.014822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014822 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.005 local terms energy: -123.249904 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -370.625514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.625514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.625514 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.052 local terms energy: -116.816776 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -32.926 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: 266 Temperature: 1.150000 Total energy: -347.596605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.596605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.596605 (E_RNA) where: Base-Base interactions energy: -228.712 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.306 local terms energy: -118.578142 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -31.799 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -263.501643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.501643 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -83.272 Base-Backbone interact. energy: -1.509 local terms energy: -106.678403 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -222.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.188067 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -65.654 Base-Backbone interact. energy: 0.172 local terms energy: -77.738323 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -109.888975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.888975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.888975 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.713 local terms energy: -59.198854 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -101.047823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.047823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.047823 (E_RNA) where: Base-Base interactions energy: -37.765 where: short stacking energy: -22.534 Base-Backbone interact. energy: 1.166 local terms energy: -64.447948 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: 2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -399.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.230313 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.449 local terms energy: -129.935411 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -380.299175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299175 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -110.194 Base-Backbone interact. energy: -1.393 local terms energy: -123.730065 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -378.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.842713 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -114.526 Base-Backbone interact. energy: 1.115 local terms energy: -118.899641 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -361.406021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406021 (E_RNA) where: Base-Base interactions energy: -238.956 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.001 local terms energy: -122.448576 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -367.561976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561976 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.363 local terms energy: -114.593553 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.407 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -349.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.536868 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -103.320 Base-Backbone interact. energy: -0.910 local terms energy: -114.281587 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -256.911578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.911578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911578 (E_RNA) where: Base-Base interactions energy: -164.013 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.474 local terms energy: -92.424859 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -246.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.319772 (E_RNA) where: Base-Base interactions energy: -155.195 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.513 local terms energy: -90.611777 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -17.896 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: 267 Temperature: 1.300000 Total energy: -109.766333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.766333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.766333 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -28.237 Base-Backbone interact. energy: -0.774 local terms energy: -78.891059 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.526493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.526493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.526493 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -34.528 Base-Backbone interact. energy: 3.082 local terms energy: -68.206275 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -391.560134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560134 (E_RNA) where: Base-Base interactions energy: -265.902 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.002 local terms energy: -125.656090 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -391.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.918747 (E_RNA) where: Base-Base interactions energy: -255.701 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.246 local terms energy: -135.971648 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.322 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -383.515794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.515794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.515794 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -121.776 Base-Backbone interact. energy: 1.130 local terms energy: -116.823036 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.471 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: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -382.105535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.105535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.105535 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.901 local terms energy: -118.561276 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -360.166736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166736 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.167 local terms energy: -121.615088 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.800 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -353.818630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.818630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818630 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.306 local terms energy: -108.866096 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -245.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.241196 (E_RNA) where: Base-Base interactions energy: -156.734 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.782 local terms energy: -87.725413 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -11.238 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -219.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.535845 (E_RNA) where: Base-Base interactions energy: -121.853 where: short stacking energy: -61.629 Base-Backbone interact. energy: -0.061 local terms energy: -97.622304 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -12.730 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -127.285683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.285683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.285683 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -37.635 Base-Backbone interact. energy: 1.304 local terms energy: -76.783837 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.067851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.067851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067851 (E_RNA) where: Base-Base interactions energy: -31.364 where: short stacking energy: -31.364 Base-Backbone interact. energy: 2.769 local terms energy: -75.472396 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -391.657592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657592 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -115.549 Base-Backbone interact. energy: -1.176 local terms energy: -127.665313 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -21.299 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -386.344380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.344380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.344380 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.275 local terms energy: -118.032072 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.090 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: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -370.653750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.653750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.653750 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.003 local terms energy: -124.726866 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.567 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -374.566133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.566133 (E_RNA) where: Base-Base interactions energy: -256.911 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.728 local terms energy: -116.926863 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -355.257822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.257822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.257822 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.672 local terms energy: -110.283430 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -366.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.653287 (E_RNA) where: Base-Base interactions energy: -238.773 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.050 local terms energy: -127.830147 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -256.304963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.304963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.304963 (E_RNA) where: Base-Base interactions energy: -162.876 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.533 local terms energy: -92.895152 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -111.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.138252 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -36.435 Base-Backbone interact. energy: 0.004 local terms energy: -70.013506 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -213.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.902591 (E_RNA) where: Base-Base interactions energy: -136.245 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.617 local terms energy: -77.040298 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -102.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.786357 (E_RNA) where: Base-Base interactions energy: -38.432 where: short stacking energy: -24.972 Base-Backbone interact. energy: -0.357 local terms energy: -63.997638 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -0.367 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -396.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.729744 (E_RNA) where: Base-Base interactions energy: -269.778 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.091 local terms energy: -126.860454 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -393.191276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191276 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.619 local terms energy: -127.268840 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -390.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829509 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.046 local terms energy: -129.732505 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -365.651003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651003 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -112.817 Base-Backbone interact. energy: -0.324 local terms energy: -108.141224 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -351.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.444193 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.214 local terms energy: -111.049581 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.880 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -355.539659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.539659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539659 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.051 local terms energy: -114.844378 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -14.681 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -235.041440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.041440 (E_RNA) where: Base-Base interactions energy: -146.267 where: short stacking energy: -81.311 Base-Backbone interact. energy: -0.235 local terms energy: -88.539401 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -16.063 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: 270 Temperature: 1.250000 Total energy: -131.224765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224765 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -32.490 Base-Backbone interact. energy: 0.000 local terms energy: -66.432596 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -4.148 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -196.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.250875 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.069 local terms energy: -95.646932 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -15.096 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.780774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780774 (E_RNA) where: Base-Base interactions energy: -35.191 where: short stacking energy: -25.443 Base-Backbone interact. energy: 0.954 local terms energy: -74.543676 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -13.050 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -403.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.075662 (E_RNA) where: Base-Base interactions energy: -275.351 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.298 local terms energy: -127.426296 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -387.678476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678476 (E_RNA) where: Base-Base interactions energy: -263.455 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.603 local terms energy: -123.620346 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -371.355341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.355341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355341 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.018 local terms energy: -118.798935 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -29.869 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -371.997663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.997663 (E_RNA) where: Base-Base interactions energy: -257.807 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.009 local terms energy: -114.182166 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -365.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208697 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.042 local terms energy: -110.196414 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -36.944 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -357.195159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.195159 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -96.481 Base-Backbone interact. energy: 1.161 local terms energy: -115.756097 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -232.126110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.126110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.126110 (E_RNA) where: Base-Base interactions energy: -155.106 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.390 local terms energy: -76.630007 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -194.376151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.376151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.376151 (E_RNA) where: Base-Base interactions energy: -122.516 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.757 local terms energy: -71.103336 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -113.873523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.873523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.873523 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -40.384 Base-Backbone interact. energy: -0.267 local terms energy: -73.221994 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -129.799882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799882 (E_RNA) where: Base-Base interactions energy: -64.676 where: short stacking energy: -40.130 Base-Backbone interact. energy: -0.824 local terms energy: -64.300447 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -390.814461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814461 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.350 local terms energy: -119.055463 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.635 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -382.111021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.111021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.111021 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.085 local terms energy: -116.492039 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -372.027528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.027528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.027528 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.056 local terms energy: -126.344357 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -20.087 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -351.066152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.066152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.066152 (E_RNA) where: Base-Base interactions energy: -231.936 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.272 local terms energy: -118.858111 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -357.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424191 (E_RNA) where: Base-Base interactions energy: -240.793 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.150 local terms energy: -116.481540 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -357.788514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.788514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788514 (E_RNA) where: Base-Base interactions energy: -243.552 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.007 local terms energy: -114.229626 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.278 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -232.952273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952273 (E_RNA) where: Base-Base interactions energy: -145.061 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.632 local terms energy: -87.259499 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -180.305105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.305105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.305105 (E_RNA) where: Base-Base interactions energy: -114.915 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.509 local terms energy: -64.881178 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -117.105183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.105183 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.557 local terms energy: -68.821203 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -111.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.922837 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -32.021 Base-Backbone interact. energy: 1.853 local terms energy: -78.046514 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -395.955508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955508 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.364 local terms energy: -122.572245 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -385.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.434587 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -124.081 Base-Backbone interact. energy: 0.966 local terms energy: -114.584751 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.534 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -383.172230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.172230 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.089 local terms energy: -124.640689 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -35.997 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: 273 Temperature: 1.050000 Total energy: -373.867407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.867407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867407 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.043 local terms energy: -116.105074 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -32.752 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -375.695880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.695880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.695880 (E_RNA) where: Base-Base interactions energy: -253.243 where: short stacking energy: -115.664 Base-Backbone interact. energy: -1.204 local terms energy: -121.249559 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -352.296952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.296952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.296952 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.039 local terms energy: -111.918701 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.875 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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -291.251992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.251992 (E_RNA) where: Base-Base interactions energy: -192.699 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.264 local terms energy: -98.288636 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -118.743818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.743818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.743818 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.353 local terms energy: -72.632369 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -176.532302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.532302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.532302 (E_RNA) where: Base-Base interactions energy: -104.033 where: short stacking energy: -42.129 Base-Backbone interact. energy: -1.096 local terms energy: -71.403395 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -107.847566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.847566 (E_RNA) where: Base-Base interactions energy: -34.390 where: short stacking energy: -28.301 Base-Backbone interact. energy: -0.930 local terms energy: -72.527957 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -8.345 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -392.090531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.090531 (E_RNA) where: Base-Base interactions energy: -262.592 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.242 local terms energy: -129.256913 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -379.049577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.049577 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -109.918 Base-Backbone interact. energy: -1.020 local terms energy: -124.095469 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -380.867282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.867282 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.190 local terms energy: -124.477990 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -376.980153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.980153 (E_RNA) where: Base-Base interactions energy: -258.399 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.023 local terms energy: -118.558576 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -367.939659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.939659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.939659 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -105.303 Base-Backbone interact. energy: -1.144 local terms energy: -121.351549 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.862 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -351.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.775418 (E_RNA) where: Base-Base interactions energy: -241.478 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.043 local terms energy: -110.254269 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -282.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.763172 (E_RNA) where: Base-Base interactions energy: -197.850 where: short stacking energy: -88.846 Base-Backbone interact. energy: -1.013 local terms energy: -83.899830 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -134.021264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.021264 (E_RNA) where: Base-Base interactions energy: -58.970 where: short stacking energy: -36.705 Base-Backbone interact. energy: 2.223 local terms energy: -77.274627 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -113.419335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.419335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.419335 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.268 local terms energy: -72.447872 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -151.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.792503 (E_RNA) where: Base-Base interactions energy: -83.958 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.185 local terms energy: -67.650065 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: 2.387 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -395.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006612 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -120.350 Base-Backbone interact. energy: -0.017 local terms energy: -122.956249 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.826 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -386.493769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493769 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.021 local terms energy: -122.864355 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -382.173449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173449 (E_RNA) where: Base-Base interactions energy: -263.613 where: short stacking energy: -111.914 Base-Backbone interact. energy: -1.384 local terms energy: -117.176219 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -375.700170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.700170 (E_RNA) where: Base-Base interactions energy: -254.737 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.303 local terms energy: -120.660802 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -372.424358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.424358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424358 (E_RNA) where: Base-Base interactions energy: -248.317 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.722 local terms energy: -123.385217 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -343.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.631440 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.025 local terms energy: -109.084672 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -303.833014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.833014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.833014 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -89.940 Base-Backbone interact. energy: -0.099 local terms energy: -102.111518 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -130.332891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.332891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.332891 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.336 local terms energy: -62.575212 where: bonds (distance) C4'-P energy: -8.141 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -0.918 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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -113.307449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.307449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.307449 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -26.563 Base-Backbone interact. energy: 0.803 local terms energy: -76.661702 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -6.146 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -113.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.017531 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -34.742 Base-Backbone interact. energy: -0.291 local terms energy: -77.754148 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -393.415030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.415030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.415030 (E_RNA) where: Base-Base interactions energy: -270.110 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.009 local terms energy: -123.296850 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -389.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.511095 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.014 local terms energy: -126.676265 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.410 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -382.464888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.464888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.464888 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.010 local terms energy: -125.226668 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -40.307 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: 276 Temperature: 1.050000 Total energy: -372.128086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.128086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.128086 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -109.106 Base-Backbone interact. energy: -1.008 local terms energy: -121.556004 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.692 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -365.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.293413 (E_RNA) where: Base-Base interactions energy: -253.047 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.021 local terms energy: -112.225312 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -361.417948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.417948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.417948 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -109.394 Base-Backbone interact. energy: 0.815 local terms energy: -113.272454 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.911 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -285.370911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370911 (E_RNA) where: Base-Base interactions energy: -189.895 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.118 local terms energy: -95.357835 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -23.485 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: 276 Temperature: 1.250000 Total energy: -131.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.770622 (E_RNA) where: Base-Base interactions energy: -50.790 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.167 local terms energy: -80.813539 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -110.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.887847 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.280 local terms energy: -68.545759 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -115.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.193528 (E_RNA) where: Base-Base interactions energy: -43.187 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.314 local terms energy: -71.692514 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -10.213 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.284760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.284760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284760 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -116.881 Base-Backbone interact. energy: -0.008 local terms energy: -123.233302 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -386.119164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.119164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.119164 (E_RNA) where: Base-Base interactions energy: -256.725 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.007 local terms energy: -129.386977 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -38.177 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -389.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966598 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.160 local terms energy: -125.390906 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.909 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -371.679521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.679521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679521 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.303 local terms energy: -113.425587 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -360.276349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.276349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.276349 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.249 local terms energy: -112.096143 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -351.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.078354 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -108.005 Base-Backbone interact. energy: 0.073 local terms energy: -100.493199 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -305.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.267059 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.286 local terms energy: -92.602059 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -12.738 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -133.484327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.484327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.484327 (E_RNA) where: Base-Base interactions energy: -68.512 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.409 local terms energy: -64.562562 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -9.101 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -120.662425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.662425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662425 (E_RNA) where: Base-Base interactions energy: -59.443 where: short stacking energy: -42.097 Base-Backbone interact. energy: 0.166 local terms energy: -61.385692 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -11.910 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.546964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.546964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.546964 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -39.807 Base-Backbone interact. energy: -0.077 local terms energy: -62.316456 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -396.185663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185663 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.370 local terms energy: -126.232270 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -36.851 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -383.967342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.967342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.967342 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.622 local terms energy: -117.309765 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -375.485346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485346 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.593 local terms energy: -111.897334 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -364.357144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.357144 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.101 local terms energy: -119.961806 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -361.123514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.123514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.123514 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -105.614 Base-Backbone interact. energy: -0.081 local terms energy: -119.960471 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -357.858112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.858112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.858112 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.078 local terms energy: -110.258197 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -299.293571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.293571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.293571 (E_RNA) where: Base-Base interactions energy: -195.110 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.869 local terms energy: -103.314357 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -130.658456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.658456 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.483 local terms energy: -85.409224 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -107.995379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995379 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.998 local terms energy: -72.960067 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -104.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.302167 (E_RNA) where: Base-Base interactions energy: -36.820 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.223 local terms energy: -67.258872 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -392.992998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.992998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.992998 (E_RNA) where: Base-Base interactions energy: -269.746 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.330 local terms energy: -122.916921 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -388.000874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000874 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.516 local terms energy: -124.847071 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -390.935242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.935242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.935242 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.006 local terms energy: -127.162512 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -368.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.730906 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -118.419 Base-Backbone interact. energy: -1.078 local terms energy: -111.858983 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -360.742294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.742294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.742294 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.165 local terms energy: -125.798332 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.725 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: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -347.833349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.833349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.833349 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -100.089 Base-Backbone interact. energy: 1.075 local terms energy: -114.367961 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -30.756 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -292.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.286289 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.248 local terms energy: -92.190190 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -128.115999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.115999 (E_RNA) where: Base-Base interactions energy: -48.269 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.155 local terms energy: -79.692708 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: 1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -127.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718533 (E_RNA) where: Base-Base interactions energy: -52.807 where: short stacking energy: -24.830 Base-Backbone interact. energy: 1.083 local terms energy: -75.994421 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -103.567862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.567862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567862 (E_RNA) where: Base-Base interactions energy: -32.211 where: short stacking energy: -31.300 Base-Backbone interact. energy: 0.175 local terms energy: -71.531400 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -395.697913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697913 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.018 local terms energy: -127.735392 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.069 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -390.104315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.104315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.104315 (E_RNA) where: Base-Base interactions energy: -267.461 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.610 local terms energy: -122.033069 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -374.078535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.078535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.078535 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.428 local terms energy: -117.741766 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -360.995064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.995064 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -108.796 Base-Backbone interact. energy: -0.023 local terms energy: -124.045765 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -358.030780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.030780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.030780 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.650 local terms energy: -107.315619 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.012 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -352.118081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.118081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.118081 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.205 local terms energy: -110.115518 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -28.465 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -291.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.644695 (E_RNA) where: Base-Base interactions energy: -201.524 where: short stacking energy: -82.203 Base-Backbone interact. energy: -1.349 local terms energy: -88.771456 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -29.128 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -120.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599895 (E_RNA) where: Base-Base interactions energy: -49.506 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.880 local terms energy: -70.213863 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -111.022224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022224 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.130 local terms energy: -66.765183 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.594420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.594420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.594420 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.181 local terms energy: -72.540163 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -398.382023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.382023 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.016 local terms energy: -130.537162 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.903 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -385.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.004189 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.036 local terms energy: -121.626396 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -377.313819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.313819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.313819 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.003 local terms energy: -123.224743 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -371.723029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723029 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.629 local terms energy: -117.482417 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -15.706 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -376.655059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655059 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.242 local terms energy: -127.491667 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.840 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -362.387570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387570 (E_RNA) where: Base-Base interactions energy: -249.746 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.418 local terms energy: -112.224400 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -284.190146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.190146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.190146 (E_RNA) where: Base-Base interactions energy: -199.561 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.127 local terms energy: -84.502178 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -125.798845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.798845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.798845 (E_RNA) where: Base-Base interactions energy: -55.589 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.205 local terms energy: -70.004636 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -8.051 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -116.970540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.970540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.970540 (E_RNA) where: Base-Base interactions energy: -49.057 where: short stacking energy: -44.851 Base-Backbone interact. energy: 4.032 local terms energy: -71.945142 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -5.298 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -113.223953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223953 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -39.299 Base-Backbone interact. energy: -0.377 local terms energy: -72.463542 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -389.755919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.755919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755919 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.271 local terms energy: -129.408247 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -396.524514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.524514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.524514 (E_RNA) where: Base-Base interactions energy: -272.221 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.000 local terms energy: -124.303703 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -372.406246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406246 (E_RNA) where: Base-Base interactions energy: -252.999 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.013 local terms energy: -119.394258 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -369.249660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249660 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.886 local terms energy: -119.507158 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -367.005418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005418 (E_RNA) where: Base-Base interactions energy: -241.936 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.595 local terms energy: -124.474477 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.520 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -344.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.338390 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.007 local terms energy: -102.706158 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -292.679724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.679724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.679724 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.804 local terms energy: -94.355955 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -127.894193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.894193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.894193 (E_RNA) where: Base-Base interactions energy: -60.175 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.799 local terms energy: -66.920396 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -112.590011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590011 (E_RNA) where: Base-Base interactions energy: -42.689 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.666 local terms energy: -69.235490 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -121.115561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.115561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.115561 (E_RNA) where: Base-Base interactions energy: -45.922 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.548 local terms energy: -74.646357 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: 0.999 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -394.244572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.244572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.244572 (E_RNA) where: Base-Base interactions energy: -271.335 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.090 local terms energy: -122.819071 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -389.316705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316705 (E_RNA) where: Base-Base interactions energy: -274.833 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.008 local terms energy: -114.476061 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.993 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: 283 Temperature: 1.000000 Total energy: -377.039942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.039942 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.004 local terms energy: -123.866176 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -364.262720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.262720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262720 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.593 local terms energy: -112.289159 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -353.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.661599 (E_RNA) where: Base-Base interactions energy: -239.474 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.069 local terms energy: -114.118090 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -13.178 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -272.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674779 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.304 local terms energy: -88.162777 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -11.906 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -352.876173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.876173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876173 (E_RNA) where: Base-Base interactions energy: -237.396 where: short stacking energy: -92.718 Base-Backbone interact. energy: -0.724 local terms energy: -114.756240 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -16.948 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -132.947281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.947281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.947281 (E_RNA) where: Base-Base interactions energy: -63.044 where: short stacking energy: -32.601 Base-Backbone interact. energy: 2.757 local terms energy: -72.659995 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -108.262828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262828 (E_RNA) where: Base-Base interactions energy: -33.426 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.192 local terms energy: -74.644677 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -106.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.745884 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -26.762 Base-Backbone interact. energy: 0.060 local terms energy: -75.599978 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -392.609459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609459 (E_RNA) where: Base-Base interactions energy: -264.101 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.480 local terms energy: -128.028366 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -388.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118327 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -120.750 Base-Backbone interact. energy: 0.145 local terms energy: -125.693024 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.817 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -377.492388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.492388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.492388 (E_RNA) where: Base-Base interactions energy: -260.295 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.765 local terms energy: -116.431894 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -370.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661924 (E_RNA) where: Base-Base interactions energy: -255.752 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.021 local terms energy: -114.888599 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -357.109334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.109334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.109334 (E_RNA) where: Base-Base interactions energy: -242.962 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.005 local terms energy: -114.142692 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -279.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.828517 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -68.924 Base-Backbone interact. energy: 0.610 local terms energy: -84.890675 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -14.756 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -343.811235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811235 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.795 local terms energy: -107.338034 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -158.932030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.932030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.932030 (E_RNA) where: Base-Base interactions energy: -80.797 where: short stacking energy: -43.628 Base-Backbone interact. energy: -0.293 local terms energy: -77.842074 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -121.678494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.678494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.678494 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -40.874 Base-Backbone interact. energy: -0.135 local terms energy: -55.641494 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: 1.725 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -112.281958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.281958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.281958 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.151 local terms energy: -63.442114 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -398.739871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.739871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.739871 (E_RNA) where: Base-Base interactions energy: -271.282 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.001 local terms energy: -127.457057 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -378.494022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.494022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.494022 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.555 local terms energy: -120.770341 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.049 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -369.018323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.018323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018323 (E_RNA) where: Base-Base interactions energy: -252.371 where: short stacking energy: -113.074 Base-Backbone interact. energy: -0.212 local terms energy: -116.435682 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -367.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.839247 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.582 local terms energy: -117.452225 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -358.989275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989275 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.619 local terms energy: -121.318331 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -367.830882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.830882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830882 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.000 local terms energy: -114.632422 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -14.175 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -283.155214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155214 (E_RNA) where: Base-Base interactions energy: -185.611 where: short stacking energy: -81.182 Base-Backbone interact. energy: 0.260 local terms energy: -97.803804 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -116.293429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293429 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -40.563 Base-Backbone interact. energy: 0.236 local terms energy: -63.249355 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: 0.436 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -114.135005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.135005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.135005 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.575 local terms energy: -64.504162 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -109.027113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.027113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.027113 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.176 local terms energy: -60.347251 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -390.310724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.310724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310724 (E_RNA) where: Base-Base interactions energy: -266.194 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.115 local terms energy: -124.001609 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -31.507 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -398.059619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059619 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.113 local terms energy: -122.395192 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -379.579852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.579852 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.098 local terms energy: -117.586110 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -359.762492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.762492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762492 (E_RNA) where: Base-Base interactions energy: -239.650 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.085 local terms energy: -120.027890 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -363.601537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601537 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.085 local terms energy: -116.137056 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -355.766039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.766039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.766039 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.014 local terms energy: -111.746569 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -20.464 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -298.554929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.554929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.554929 (E_RNA) where: Base-Base interactions energy: -194.455 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.002 local terms energy: -104.097720 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -116.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.536640 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -33.609 Base-Backbone interact. energy: -0.682 local terms energy: -79.287233 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -12.083 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -159.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.595294 (E_RNA) where: Base-Base interactions energy: -87.999 where: short stacking energy: -45.400 Base-Backbone interact. energy: -0.538 local terms energy: -71.057775 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.363 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -114.740301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.740301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.740301 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.169 local terms energy: -74.061468 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 1.149 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -394.790726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.790726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.790726 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.031 local terms energy: -134.828826 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -388.847217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.847217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847217 (E_RNA) where: Base-Base interactions energy: -267.616 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.005 local terms energy: -121.225845 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -17.950 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -375.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126070 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.036 local terms energy: -119.513512 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -372.649165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649165 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.616 local terms energy: -121.291333 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -355.213517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.213517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.213517 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.003 local terms energy: -117.711557 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -307.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661301 (E_RNA) where: Base-Base interactions energy: -211.046 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.204 local terms energy: -96.411356 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -329.148862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.148862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.148862 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -99.447 Base-Backbone interact. energy: 0.604 local terms energy: -99.616921 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -29.063 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: 287 Temperature: 1.250000 Total energy: -186.339482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.339482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.339482 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.404 local terms energy: -77.740360 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -13.109 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: 287 Temperature: 1.300000 Total energy: -120.041578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.041578 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -43.874 Base-Backbone interact. energy: -1.477 local terms energy: -69.476354 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -134.577673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.577673 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.593 local terms energy: -64.309359 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -11.390 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -403.204804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.204804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.204804 (E_RNA) where: Base-Base interactions energy: -278.272 where: short stacking energy: -122.883 Base-Backbone interact. energy: -0.001 local terms energy: -124.931618 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.785 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -381.852935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.852935 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.015 local terms energy: -122.171885 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.568 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -374.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.698049 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.607 local terms energy: -119.860894 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -369.991157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.991157 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -112.901 Base-Backbone interact. energy: 0.110 local terms energy: -117.381873 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -366.317789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317789 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.442 local terms energy: -107.058310 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -314.182787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.182787 (E_RNA) where: Base-Base interactions energy: -206.310 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.284 local terms energy: -107.588142 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -26.711 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -333.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.977516 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.444 local terms energy: -103.306227 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.583 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -197.355495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.355495 (E_RNA) where: Base-Base interactions energy: -119.609 where: short stacking energy: -51.808 Base-Backbone interact. energy: -1.399 local terms energy: -76.347290 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -118.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.317379 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -34.935 Base-Backbone interact. energy: -0.311 local terms energy: -75.620855 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -98.184817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.184817 (E_RNA) where: Base-Base interactions energy: -38.927 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.485 local terms energy: -58.772769 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -395.784374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784374 (E_RNA) where: Base-Base interactions energy: -267.216 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.289 local terms energy: -128.279180 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.087 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -378.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.138959 (E_RNA) where: Base-Base interactions energy: -261.016 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.150 local terms energy: -116.972545 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -379.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.821727 (E_RNA) where: Base-Base interactions energy: -261.202 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.001 local terms energy: -118.618495 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -367.544949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544949 (E_RNA) where: Base-Base interactions energy: -254.140 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.004 local terms energy: -113.401016 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -359.207396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207396 (E_RNA) where: Base-Base interactions energy: -247.249 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.004 local terms energy: -111.954534 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -13.299 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -348.284309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.284309 (E_RNA) where: Base-Base interactions energy: -235.727 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.638 local terms energy: -111.919538 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.779 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -304.921779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.921779 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -97.168 Base-Backbone interact. energy: 0.059 local terms energy: -104.798016 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -29.308 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -164.057443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.057443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.057443 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -54.501 Base-Backbone interact. energy: -0.215 local terms energy: -75.394099 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -116.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.551956 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.222 local terms energy: -71.364350 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -105.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.487962 (E_RNA) where: Base-Base interactions energy: -42.181 where: short stacking energy: -36.307 Base-Backbone interact. energy: -0.227 local terms energy: -63.079899 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -380.800549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.800549 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.235 local terms energy: -119.161559 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.809 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -385.751877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.751877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.751877 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.613 local terms energy: -124.407354 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -372.249764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249764 (E_RNA) where: Base-Base interactions energy: -248.909 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.103 local terms energy: -123.237306 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.373 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -362.395019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.395019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.395019 (E_RNA) where: Base-Base interactions energy: -241.997 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.631 local terms energy: -119.767383 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -37.561 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: 290 Temperature: 1.100000 Total energy: -367.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.769959 (E_RNA) where: Base-Base interactions energy: -245.467 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.044 local terms energy: -122.258626 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -373.344058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.344058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.344058 (E_RNA) where: Base-Base interactions energy: -245.798 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.170 local terms energy: -127.376404 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -294.123488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123488 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.582 local terms energy: -92.439473 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -129.076652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.076652 (E_RNA) where: Base-Base interactions energy: -58.253 where: short stacking energy: -51.063 Base-Backbone interact. energy: -0.999 local terms energy: -69.824355 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -13.778 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -134.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110922 (E_RNA) where: Base-Base interactions energy: -67.897 where: short stacking energy: -41.050 Base-Backbone interact. energy: -1.607 local terms energy: -64.607100 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -102.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.472862 (E_RNA) where: Base-Base interactions energy: -31.482 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.769 local terms energy: -70.222097 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -393.196820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196820 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.004 local terms energy: -125.567457 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -377.152630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.152630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152630 (E_RNA) where: Base-Base interactions energy: -255.708 where: short stacking energy: -112.571 Base-Backbone interact. energy: 0.671 local terms energy: -122.115140 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -30.374 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -374.838599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838599 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.658 local terms energy: -116.363225 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -368.290472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290472 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.003 local terms energy: -120.253642 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -364.448863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448863 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.745 local terms energy: -104.197750 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.391 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -317.766082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.766082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.766082 (E_RNA) where: Base-Base interactions energy: -217.008 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.195 local terms energy: -100.563707 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -282.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172436 (E_RNA) where: Base-Base interactions energy: -183.159 where: short stacking energy: -77.228 Base-Backbone interact. energy: -0.257 local terms energy: -98.756331 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -117.657262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657262 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -40.835 Base-Backbone interact. energy: -1.373 local terms energy: -70.753620 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -117.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.707305 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.756 local terms energy: -78.876926 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -116.122650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.122650 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -34.519 Base-Backbone interact. energy: -0.178 local terms energy: -75.775720 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.315 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -390.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136947 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -125.555 Base-Backbone interact. energy: 0.329 local terms energy: -119.840939 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -391.427991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427991 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -114.828 Base-Backbone interact. energy: -0.005 local terms energy: -130.595197 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.872 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -376.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.761795 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.021 local terms energy: -120.129531 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -367.869350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.869350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.869350 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.439 local terms energy: -121.430183 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.230 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -354.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.737217 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -107.452 Base-Backbone interact. energy: 0.005 local terms energy: -110.386038 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.366 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -310.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.158717 (E_RNA) where: Base-Base interactions energy: -200.799 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.125 local terms energy: -109.235006 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -287.118938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.118938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.118938 (E_RNA) where: Base-Base interactions energy: -192.507 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.568 local terms energy: -94.043333 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -19.448 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -132.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.624018 (E_RNA) where: Base-Base interactions energy: -55.008 where: short stacking energy: -52.331 Base-Backbone interact. energy: -0.130 local terms energy: -77.485812 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -114.397326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.397326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.397326 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -41.814 Base-Backbone interact. energy: -0.361 local terms energy: -71.474421 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -111.772819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772819 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.236 local terms energy: -76.564004 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: 2.879 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -391.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.888616 (E_RNA) where: Base-Base interactions energy: -266.941 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.009 local terms energy: -124.938616 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -382.173039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173039 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.001 local terms energy: -123.279306 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -372.885285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885285 (E_RNA) where: Base-Base interactions energy: -246.891 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.010 local terms energy: -125.984893 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -356.966325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.966325 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.526 local terms energy: -110.570532 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -15.407 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -356.384980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.384980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.384980 (E_RNA) where: Base-Base interactions energy: -241.733 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.874 local terms energy: -113.778270 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -30.013 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: 293 Temperature: 1.150000 Total energy: -320.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.977607 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.407 local terms energy: -105.496576 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -31.501 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -272.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.017645 (E_RNA) where: Base-Base interactions energy: -183.047 where: short stacking energy: -81.596 Base-Backbone interact. energy: -1.478 local terms energy: -87.492915 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -8.978 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -122.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.839257 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -42.231 Base-Backbone interact. energy: 0.773 local terms energy: -68.086696 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -117.598456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.598456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.598456 (E_RNA) where: Base-Base interactions energy: -40.352 where: short stacking energy: -39.309 Base-Backbone interact. energy: -1.304 local terms energy: -75.941748 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.840 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -106.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.527483 (E_RNA) where: Base-Base interactions energy: -26.811 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.311 local terms energy: -79.404832 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -382.154843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154843 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.226 local terms energy: -108.885941 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -379.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.176792 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.009 local terms energy: -128.630441 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.544 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -372.909410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.909410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.909410 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -114.575 Base-Backbone interact. energy: -0.165 local terms energy: -114.870717 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -366.491739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.491739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.491739 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.010 local terms energy: -115.801952 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -364.934673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.934673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.934673 (E_RNA) where: Base-Base interactions energy: -249.653 where: short stacking energy: -106.393 Base-Backbone interact. energy: 0.830 local terms energy: -116.111448 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -339.770831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.770831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.770831 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -104.616 Base-Backbone interact. energy: -0.491 local terms energy: -110.256492 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -258.892891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.892891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.892891 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.100 local terms energy: -97.708033 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -107.061101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.061101 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -22.477 Base-Backbone interact. energy: -1.425 local terms energy: -73.310507 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -109.175648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175648 (E_RNA) where: Base-Base interactions energy: -45.544 where: short stacking energy: -30.218 Base-Backbone interact. energy: 0.320 local terms energy: -63.952063 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.979033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.979033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.979033 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -40.446 Base-Backbone interact. energy: 0.366 local terms energy: -73.016130 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -395.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.326484 (E_RNA) where: Base-Base interactions energy: -266.453 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.001 local terms energy: -128.872802 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -382.372596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.372596 (E_RNA) where: Base-Base interactions energy: -264.260 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.385 local terms energy: -117.727300 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -370.421092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.421092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.421092 (E_RNA) where: Base-Base interactions energy: -252.514 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.719 local terms energy: -117.187734 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -363.897368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.897368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.897368 (E_RNA) where: Base-Base interactions energy: -244.238 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.518 local terms energy: -119.141898 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -379.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.763506 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.007 local terms energy: -116.704133 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.367 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -357.460699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.460699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460699 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.117 local terms energy: -116.589202 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -33.836 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -240.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543516 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -61.708 Base-Backbone interact. energy: -0.207 local terms energy: -92.186839 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -14.827 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: 295 Temperature: 1.250000 Total energy: -128.511853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.511853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.511853 (E_RNA) where: Base-Base interactions energy: -59.297 where: short stacking energy: -30.979 Base-Backbone interact. energy: 0.585 local terms energy: -69.799642 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -117.321997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.321997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.321997 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.341 local terms energy: -74.387339 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -14.566 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -98.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.777296 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.511 local terms energy: -53.137331 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: 1.149 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -401.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.247782 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.499 local terms energy: -126.981245 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -393.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455119 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.322 local terms energy: -128.256906 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.092 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -370.775551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.775551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775551 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.136 local terms energy: -120.477275 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -368.512465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.512465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.512465 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.095 local terms energy: -126.374171 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.684 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -359.680913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.680913 (E_RNA) where: Base-Base interactions energy: -249.441 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.129 local terms energy: -110.111213 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -31.698 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -338.749136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749136 (E_RNA) where: Base-Base interactions energy: -222.153 where: short stacking energy: -91.519 Base-Backbone interact. energy: 0.301 local terms energy: -116.896680 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -239.623768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.623768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.623768 (E_RNA) where: Base-Base interactions energy: -152.170 where: short stacking energy: -64.684 Base-Backbone interact. energy: 2.183 local terms energy: -89.636973 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -130.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.164345 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.346 local terms energy: -84.209191 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -117.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249780 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -37.528 Base-Backbone interact. energy: -0.138 local terms energy: -66.730246 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.377469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.377469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.377469 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.134 local terms energy: -67.815486 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -391.306255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306255 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.571 local terms energy: -127.388781 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -382.960279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960279 (E_RNA) where: Base-Base interactions energy: -256.232 where: short stacking energy: -115.755 Base-Backbone interact. energy: -0.014 local terms energy: -126.714975 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -371.044948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.044948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.044948 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -110.376 Base-Backbone interact. energy: 1.343 local terms energy: -122.456692 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -370.838663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.838663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.838663 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -104.806 Base-Backbone interact. energy: -0.001 local terms energy: -127.222982 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -373.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.424848 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.711 local terms energy: -125.581561 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -332.929292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929292 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.629 local terms energy: -95.196805 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -26.344 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -228.636185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636185 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.420 local terms energy: -89.450944 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -120.750613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.750613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.750613 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.261 local terms energy: -75.621410 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -1.021 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -105.968512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.968512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.968512 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.699 local terms energy: -61.423396 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -108.122401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.122401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.122401 (E_RNA) where: Base-Base interactions energy: -37.542 where: short stacking energy: -35.276 Base-Backbone interact. energy: 0.062 local terms energy: -70.641956 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: 1.729 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -395.951516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.951516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.951516 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.006 local terms energy: -128.608931 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -393.335430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.335430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335430 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.015 local terms energy: -127.663749 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -389.206672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.206672 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -120.662 Base-Backbone interact. energy: -0.017 local terms energy: -125.123977 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -372.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406811 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -110.711 Base-Backbone interact. energy: -0.666 local terms energy: -112.249708 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -365.230954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230954 (E_RNA) where: Base-Base interactions energy: -241.824 where: short stacking energy: -112.231 Base-Backbone interact. energy: 0.029 local terms energy: -123.435639 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.820 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -327.220586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.220586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.220586 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.179 local terms energy: -97.625484 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -222.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.582646 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -61.370 Base-Backbone interact. energy: 1.118 local terms energy: -88.862100 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -136.316660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.316660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.316660 (E_RNA) where: Base-Base interactions energy: -54.230 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.287 local terms energy: -81.800192 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.710 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: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -111.774434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774434 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.305 local terms energy: -69.548525 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -94.373549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373549 (E_RNA) where: Base-Base interactions energy: -33.967 where: short stacking energy: -35.487 Base-Backbone interact. energy: 3.482 local terms energy: -63.888022 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -392.333786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.333786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.333786 (E_RNA) where: Base-Base interactions energy: -269.309 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.629 local terms energy: -122.396000 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -378.994735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.994735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.994735 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.518 local terms energy: -122.454618 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -381.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205764 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -112.634 Base-Backbone interact. energy: -0.095 local terms energy: -118.110112 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -32.448 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -374.694145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.694145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.694145 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.001 local terms energy: -118.928969 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.407 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -367.662458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.662458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662458 (E_RNA) where: Base-Base interactions energy: -247.305 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.174 local terms energy: -120.184188 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.205 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -350.028239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.028239 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -102.596 Base-Backbone interact. energy: -0.008 local terms energy: -116.048303 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.213 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -228.841078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.841078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841078 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.821 local terms energy: -79.195312 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -13.273 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -123.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.813712 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.102 local terms energy: -78.745470 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -5.319 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -115.342122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.342122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.342122 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.083 local terms energy: -73.239888 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -5.725 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -104.073374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.073374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.073374 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.297 local terms energy: -70.732097 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -2.270 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -393.679913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.679913 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.002 local terms energy: -125.465729 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -392.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.884156 (E_RNA) where: Base-Base interactions energy: -269.198 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.439 local terms energy: -123.246999 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -18.256 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -363.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.589223 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.242 local terms energy: -119.732636 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -370.935809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935809 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.115 local terms energy: -106.648021 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -371.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.232015 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.676 local terms energy: -115.168393 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -30.493 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -352.194059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194059 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -99.663 Base-Backbone interact. energy: -0.080 local terms energy: -122.173061 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -229.287505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.287505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.287505 (E_RNA) where: Base-Base interactions energy: -144.391 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.988 local terms energy: -83.908923 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -109.595535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.595535 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -35.524 Base-Backbone interact. energy: -0.196 local terms energy: -72.113108 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -115.426895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.426895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.426895 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -32.696 Base-Backbone interact. energy: 3.197 local terms energy: -85.928210 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -19.132 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -113.807358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.807358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.807358 (E_RNA) where: Base-Base interactions energy: -33.294 where: short stacking energy: -32.131 Base-Backbone interact. energy: -0.316 local terms energy: -80.197149 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.651 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -395.944262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944262 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.014 local terms energy: -125.097094 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -392.134031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.134031 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.005 local terms energy: -124.129727 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.104 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -328.591939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.591939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.591939 (E_RNA) where: Base-Base interactions energy: -210.218 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.841 local terms energy: -117.533132 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -372.154656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.154656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.154656 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -106.094 Base-Backbone interact. energy: 1.536 local terms energy: -120.937035 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.993 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -367.045873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045873 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.653 local terms energy: -112.925684 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -348.070408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.070408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.070408 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.056 local terms energy: -96.864708 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -230.357519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.357519 (E_RNA) where: Base-Base interactions energy: -149.303 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.262 local terms energy: -80.792257 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -125.524065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.524065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524065 (E_RNA) where: Base-Base interactions energy: -48.823 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.319 local terms energy: -76.381546 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -115.570058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.570058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.570058 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -34.038 Base-Backbone interact. energy: -0.181 local terms energy: -81.350869 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -97.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002671 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.136 local terms energy: -59.867514 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: 6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -389.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411153 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.870 local terms energy: -128.998094 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -390.374872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374872 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -119.529 Base-Backbone interact. energy: 0.641 local terms energy: -127.719736 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -355.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266958 (E_RNA) where: Base-Base interactions energy: -245.135 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.006 local terms energy: -110.125565 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -365.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074903 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -119.351 Base-Backbone interact. energy: 0.986 local terms energy: -116.480787 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -359.401855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.401855 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.222 local terms energy: -106.865840 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.467 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -320.034113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.034113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.034113 (E_RNA) where: Base-Base interactions energy: -212.680 where: short stacking energy: -99.858 Base-Backbone interact. energy: 0.714 local terms energy: -108.067673 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -26.406 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -221.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197209 (E_RNA) where: Base-Base interactions energy: -138.351 where: short stacking energy: -61.607 Base-Backbone interact. energy: -0.456 local terms energy: -82.389881 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -11.716 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -123.040819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040819 (E_RNA) where: Base-Base interactions energy: -54.922 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.246 local terms energy: -67.872665 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -153.396656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.396656 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -52.229 Base-Backbone interact. energy: -0.133 local terms energy: -83.724899 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -113.229173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.229173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.229173 (E_RNA) where: Base-Base interactions energy: -39.558 where: short stacking energy: -31.211 Base-Backbone interact. energy: -0.498 local terms energy: -73.172892 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -398.334763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.334763 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.032 local terms energy: -130.534357 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -20.228 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -384.849778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849778 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.732 local terms energy: -120.489732 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -369.271869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271869 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.047 local terms energy: -121.994341 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -384.348202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.348202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.348202 (E_RNA) where: Base-Base interactions energy: -271.312 where: short stacking energy: -118.366 Base-Backbone interact. energy: 0.124 local terms energy: -113.159663 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -359.526277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.526277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.526277 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.060 local terms energy: -119.134636 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -311.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.473967 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.376 local terms energy: -95.448543 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -232.285631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.285631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.285631 (E_RNA) where: Base-Base interactions energy: -145.860 where: short stacking energy: -67.887 Base-Backbone interact. energy: -0.372 local terms energy: -86.054036 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -122.022621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.022621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.022621 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.097 local terms energy: -78.032619 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -119.367034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367034 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.611 local terms energy: -69.372435 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.147002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.147002 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -34.886 Base-Backbone interact. energy: -0.362 local terms energy: -80.387450 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -396.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199294 (E_RNA) where: Base-Base interactions energy: -270.180 where: short stacking energy: -123.951 Base-Backbone interact. energy: -2.653 local terms energy: -123.366287 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.812 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -374.593768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593768 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -114.212 Base-Backbone interact. energy: -0.149 local terms energy: -110.160173 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -31.385 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: 304 Temperature: 1.000000 Total energy: -382.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536770 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.006 local terms energy: -124.329702 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -363.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488259 (E_RNA) where: Base-Base interactions energy: -249.068 where: short stacking energy: -117.506 Base-Backbone interact. energy: -0.194 local terms energy: -114.225841 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -350.692640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.692640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692640 (E_RNA) where: Base-Base interactions energy: -244.909 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.354 local terms energy: -105.429536 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -28.634 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -318.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.215733 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -88.519 Base-Backbone interact. energy: 0.619 local terms energy: -101.883079 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -193.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.492652 (E_RNA) where: Base-Base interactions energy: -113.151 where: short stacking energy: -60.259 Base-Backbone interact. energy: 0.546 local terms energy: -80.886751 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -5.596 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -114.473069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.473069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.473069 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.593 local terms energy: -69.499503 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -110.161377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.161377 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -39.675 Base-Backbone interact. energy: 1.992 local terms energy: -70.089201 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -9.120 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -113.487208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.487208 (E_RNA) where: Base-Base interactions energy: -51.688 where: short stacking energy: -35.791 Base-Backbone interact. energy: 0.455 local terms energy: -62.254584 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -9.472 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -400.850334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.850334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.850334 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.575 local terms energy: -129.609049 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -380.375135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.375135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375135 (E_RNA) where: Base-Base interactions energy: -258.709 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.076 local terms energy: -121.590067 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -383.041061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.041061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.041061 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.066 local terms energy: -123.082907 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.510 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -366.500789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.500789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.500789 (E_RNA) where: Base-Base interactions energy: -249.827 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.191 local terms energy: -116.482833 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -33.879 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: 305 Temperature: 1.100000 Total energy: -367.597103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.597103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.597103 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.028 local terms energy: -126.420931 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -355.258477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.258477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.258477 (E_RNA) where: Base-Base interactions energy: -235.862 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.579 local terms energy: -118.817447 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.145 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -254.168516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168516 (E_RNA) where: Base-Base interactions energy: -172.866 where: short stacking energy: -60.909 Base-Backbone interact. energy: -0.743 local terms energy: -80.559331 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -130.236734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.236734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.236734 (E_RNA) where: Base-Base interactions energy: -53.865 where: short stacking energy: -46.601 Base-Backbone interact. energy: -0.143 local terms energy: -76.228744 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -117.834827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.834827 (E_RNA) where: Base-Base interactions energy: -37.493 where: short stacking energy: -33.119 Base-Backbone interact. energy: -1.058 local terms energy: -79.283036 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -112.948664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948664 (E_RNA) where: Base-Base interactions energy: -57.112 where: short stacking energy: -29.853 Base-Backbone interact. energy: 1.702 local terms energy: -57.538800 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -392.229848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.229848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229848 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.009 local terms energy: -130.665390 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.802 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -388.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246129 (E_RNA) where: Base-Base interactions energy: -263.899 where: short stacking energy: -120.866 Base-Backbone interact. energy: -1.047 local terms energy: -123.300212 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -393.378246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378246 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.619 local terms energy: -128.774739 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -375.454052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.454052 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -109.223 Base-Backbone interact. energy: -0.010 local terms energy: -126.563781 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.205 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -370.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.584822 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.393 local terms energy: -122.266056 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -360.639670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.639670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639670 (E_RNA) where: Base-Base interactions energy: -244.594 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.002 local terms energy: -116.043003 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -13.527 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -295.876349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.876349 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.252 local terms energy: -89.671036 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -23.021 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -122.053350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.053350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.053350 (E_RNA) where: Base-Base interactions energy: -36.630 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.973 local terms energy: -84.450354 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -110.118083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.118083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.118083 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.252 local terms energy: -70.080952 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -112.565289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.565289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.565289 (E_RNA) where: Base-Base interactions energy: -44.056 where: short stacking energy: -34.836 Base-Backbone interact. energy: 1.440 local terms energy: -69.949889 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -395.117284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.117284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.117284 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.011 local terms energy: -126.059494 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -384.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154623 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.611 local terms energy: -120.869732 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -371.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.093975 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.722 local terms energy: -115.877305 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.985 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -385.093095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093095 (E_RNA) where: Base-Base interactions energy: -262.547 where: short stacking energy: -119.501 Base-Backbone interact. energy: -0.292 local terms energy: -122.253235 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -367.859893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.859893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859893 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.139 local terms energy: -108.847318 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -359.882477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.882477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.882477 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.005 local terms energy: -111.891982 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -302.208049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208049 (E_RNA) where: Base-Base interactions energy: -196.225 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.313 local terms energy: -105.669816 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -119.274616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274616 (E_RNA) where: Base-Base interactions energy: -30.193 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.106 local terms energy: -88.975430 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -117.790835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.790835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.790835 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.480 local terms energy: -68.700420 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -110.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.940703 (E_RNA) where: Base-Base interactions energy: -53.145 where: short stacking energy: -39.661 Base-Backbone interact. energy: 0.816 local terms energy: -58.611220 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -395.286994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.286994 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.007 local terms energy: -128.227943 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -387.548964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548964 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.459 local terms energy: -109.697666 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -13.866 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -377.301856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.301856 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.138 local terms energy: -119.238903 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -364.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.184881 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.084 local terms energy: -128.514237 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.541 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -359.698194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.698194 (E_RNA) where: Base-Base interactions energy: -248.083 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.633 local terms energy: -110.982466 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -363.672360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672360 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.383 local terms energy: -119.670193 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -296.343226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343226 (E_RNA) where: Base-Base interactions energy: -199.854 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.069 local terms energy: -96.420495 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -26.075 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: 308 Temperature: 1.250000 Total energy: -116.860089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.860089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.860089 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.099 local terms energy: -60.674361 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -155.807651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.807651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.807651 (E_RNA) where: Base-Base interactions energy: -85.048 where: short stacking energy: -51.241 Base-Backbone interact. energy: 0.176 local terms energy: -70.935493 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -108.142512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.142512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.142512 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -18.491 Base-Backbone interact. energy: -0.318 local terms energy: -68.326065 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -384.936782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936782 (E_RNA) where: Base-Base interactions energy: -261.935 where: short stacking energy: -120.244 Base-Backbone interact. energy: -0.486 local terms energy: -122.515577 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -380.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.669448 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.424 local terms energy: -123.910377 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.896 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -395.657945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657945 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.041 local terms energy: -129.955341 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -373.695226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.695226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.695226 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.096 local terms energy: -120.526793 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -36.136 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: 309 Temperature: 1.100000 Total energy: -351.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.607650 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -100.315 Base-Backbone interact. energy: -0.001 local terms energy: -117.670749 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -30.959 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -353.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181850 (E_RNA) where: Base-Base interactions energy: -241.140 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.193 local terms energy: -111.848614 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -31.369 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -317.610461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.610461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.610461 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.021 local terms energy: -103.374284 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -197.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853705 (E_RNA) where: Base-Base interactions energy: -123.957 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.685 local terms energy: -73.212216 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -130.273268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.273268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.273268 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -41.354 Base-Backbone interact. energy: -1.239 local terms energy: -82.917369 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -123.053564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.053564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.053564 (E_RNA) where: Base-Base interactions energy: -49.691 where: short stacking energy: -42.171 Base-Backbone interact. energy: -0.336 local terms energy: -73.027047 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -391.899034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.899034 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.811 local terms energy: -121.094228 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.845 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: 310 Temperature: 0.950000 Total energy: -383.496549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.496549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.496549 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.358 local terms energy: -123.351016 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -378.325089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.325089 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.174 local terms energy: -127.042049 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -365.130570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130570 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.997 local terms energy: -121.487800 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -351.921576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.921576 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -110.258 Base-Backbone interact. energy: 1.817 local terms energy: -108.236352 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -360.034680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.034680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.034680 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.141 local terms energy: -112.631964 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -29.194 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -299.549258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.549258 (E_RNA) where: Base-Base interactions energy: -227.425 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.009 local terms energy: -72.115341 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -21.367 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -206.596910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.596910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.596910 (E_RNA) where: Base-Base interactions energy: -123.884 where: short stacking energy: -64.106 Base-Backbone interact. energy: 0.182 local terms energy: -82.894434 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -129.532947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532947 (E_RNA) where: Base-Base interactions energy: -53.943 where: short stacking energy: -35.081 Base-Backbone interact. energy: 0.119 local terms energy: -75.709330 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -110.304197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304197 (E_RNA) where: Base-Base interactions energy: -45.708 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.218 local terms energy: -64.378696 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -386.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.561983 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.320 local terms energy: -130.560807 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -394.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938564 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -120.306 Base-Backbone interact. energy: -2.668 local terms energy: -127.441844 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.258 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -372.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.791295 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.107 local terms energy: -123.462921 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -374.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.247476 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -117.805 Base-Backbone interact. energy: -1.020 local terms energy: -116.621732 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -351.532493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.532493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.532493 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.605 local terms energy: -123.571413 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -372.385934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.385934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385934 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.002 local terms energy: -121.943202 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -293.268647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.268647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.268647 (E_RNA) where: Base-Base interactions energy: -196.336 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.049 local terms energy: -96.883394 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -197.885368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.885368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.885368 (E_RNA) where: Base-Base interactions energy: -108.705 where: short stacking energy: -63.988 Base-Backbone interact. energy: -1.001 local terms energy: -88.179530 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -122.465657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.465657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.465657 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.123 local terms energy: -71.940598 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -112.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429941 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -34.001 Base-Backbone interact. energy: 1.179 local terms energy: -79.608093 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -392.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.130640 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.283 local terms energy: -123.493989 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -394.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.299203 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.007 local terms energy: -133.163378 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -372.850534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.850534 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.142 local terms energy: -127.497330 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -372.708645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.708645 (E_RNA) where: Base-Base interactions energy: -250.767 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.001 local terms energy: -121.941334 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -358.842809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842809 (E_RNA) where: Base-Base interactions energy: -242.889 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.095 local terms energy: -115.859016 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -338.205474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205474 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -88.817 Base-Backbone interact. energy: 0.383 local terms energy: -103.616643 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -23.985 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -288.141423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.141423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.141423 (E_RNA) where: Base-Base interactions energy: -191.272 where: short stacking energy: -79.222 Base-Backbone interact. energy: 3.693 local terms energy: -100.562263 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -26.168 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -177.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.621790 (E_RNA) where: Base-Base interactions energy: -100.917 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.396 local terms energy: -76.309043 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -113.538118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.538118 (E_RNA) where: Base-Base interactions energy: -42.379 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.260 local terms energy: -70.899561 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -2.177 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: 312 Temperature: 1.350000 Total energy: -108.324547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.324547 (E_RNA) where: Base-Base interactions energy: -44.903 where: short stacking energy: -32.671 Base-Backbone interact. energy: 0.567 local terms energy: -63.988948 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: 4.053 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -394.319168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.319168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.319168 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.478 local terms energy: -129.589547 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -392.541857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.541857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541857 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -125.986 Base-Backbone interact. energy: 0.288 local terms energy: -123.970468 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -368.277073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.277073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277073 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.009 local terms energy: -120.114744 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -366.988500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.988500 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.060 local terms energy: -115.174774 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -369.508836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.508836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.508836 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.433 local terms energy: -116.792976 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -333.097654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.097654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.097654 (E_RNA) where: Base-Base interactions energy: -218.026 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.002 local terms energy: -115.069691 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -306.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.098051 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -71.922 Base-Backbone interact. energy: -1.062 local terms energy: -94.547311 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -177.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.806524 (E_RNA) where: Base-Base interactions energy: -104.404 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.655 local terms energy: -72.747985 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -127.810250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.810250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.810250 (E_RNA) where: Base-Base interactions energy: -47.739 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.175 local terms energy: -79.896381 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -125.100166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.100166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.100166 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -39.096 Base-Backbone interact. energy: 0.282 local terms energy: -75.419478 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -9.482 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -387.895710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.895710 (E_RNA) where: Base-Base interactions energy: -271.864 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.310 local terms energy: -115.721601 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -386.067734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.067734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.067734 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.004 local terms energy: -122.642953 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -370.569428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.569428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.569428 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.006 local terms energy: -119.594366 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -380.595593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.595593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.595593 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.627 local terms energy: -114.991337 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.638 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -370.600052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.600052 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.007 local terms energy: -112.800432 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -33.646 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -324.233328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.233328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233328 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.008 local terms energy: -103.894219 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -27.183 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -290.807749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.807749 (E_RNA) where: Base-Base interactions energy: -201.772 where: short stacking energy: -90.544 Base-Backbone interact. energy: 0.096 local terms energy: -89.131589 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -21.786 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: 314 Temperature: 1.250000 Total energy: -192.281658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.281658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.281658 (E_RNA) where: Base-Base interactions energy: -120.427 where: short stacking energy: -51.364 Base-Backbone interact. energy: 0.548 local terms energy: -72.403106 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -119.515742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.515742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.515742 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.120 local terms energy: -75.310826 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -11.293 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -111.757545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.757545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.757545 (E_RNA) where: Base-Base interactions energy: -45.084 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.329 local terms energy: -66.344653 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -400.146980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.146980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.146980 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.358 local terms energy: -125.643472 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -388.213307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.213307 (E_RNA) where: Base-Base interactions energy: -273.182 where: short stacking energy: -115.417 Base-Backbone interact. energy: 1.342 local terms energy: -116.372836 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -373.878558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.878558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878558 (E_RNA) where: Base-Base interactions energy: -256.518 where: short stacking energy: -111.613 Base-Backbone interact. energy: -1.151 local terms energy: -116.208755 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -21.351 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -376.239859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239859 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.142 local terms energy: -120.557209 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -367.625016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.625016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.625016 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.002 local terms energy: -103.517017 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.515 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -319.748695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748695 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.481 local terms energy: -117.365477 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -18.382 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -289.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478070 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.195 local terms energy: -89.291753 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -19.654 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -127.058543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.058543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.058543 (E_RNA) where: Base-Base interactions energy: -44.593 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.191 local terms energy: -82.274934 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -178.908458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.908458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908458 (E_RNA) where: Base-Base interactions energy: -102.602 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.253 local terms energy: -76.052892 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -11.178 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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -116.329327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.329327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.329327 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.701 local terms energy: -75.720055 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -6.382 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -395.599379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599379 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.011 local terms energy: -122.144291 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -390.087483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087483 (E_RNA) where: Base-Base interactions energy: -259.568 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.290 local terms energy: -130.229428 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -22.867 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: 316 Temperature: 1.000000 Total energy: -385.043056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.043056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.043056 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.002 local terms energy: -127.326096 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -386.484605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.484605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.484605 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -114.744 Base-Backbone interact. energy: -1.223 local terms energy: -130.651956 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -357.734841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.734841 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.214 local terms energy: -115.151152 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -305.518779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.518779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.518779 (E_RNA) where: Base-Base interactions energy: -203.853 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.595 local terms energy: -101.070630 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -296.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.067738 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.532 local terms energy: -95.478319 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -113.927848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.927848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.927848 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -30.343 Base-Backbone interact. energy: 1.225 local terms energy: -65.764948 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -186.785028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.785028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.785028 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.402 local terms energy: -83.548759 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -108.858718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.858718 (E_RNA) where: Base-Base interactions energy: -33.230 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.114 local terms energy: -75.515125 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -391.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560539 (E_RNA) where: Base-Base interactions energy: -268.600 where: short stacking energy: -123.523 Base-Backbone interact. energy: 0.454 local terms energy: -123.414429 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -381.589504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.589504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.589504 (E_RNA) where: Base-Base interactions energy: -262.555 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.013 local terms energy: -119.021656 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -364.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.138066 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -109.217 Base-Backbone interact. energy: -0.083 local terms energy: -113.985523 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -31.690 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: 317 Temperature: 1.050000 Total energy: -378.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635620 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.193 local terms energy: -118.060145 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -15.238 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -355.853709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.853709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.853709 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.050 local terms energy: -104.558403 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -304.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.712394 (E_RNA) where: Base-Base interactions energy: -191.152 where: short stacking energy: -89.249 Base-Backbone interact. energy: -1.090 local terms energy: -112.469740 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -297.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027558 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.017 local terms energy: -106.652458 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -198.092609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.092609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.092609 (E_RNA) where: Base-Base interactions energy: -107.855 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.063 local terms energy: -90.174532 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -13.005 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -117.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.592514 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -37.803 Base-Backbone interact. energy: 2.539 local terms energy: -75.024523 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -106.760093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.760093 (E_RNA) where: Base-Base interactions energy: -50.589 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.308 local terms energy: -55.863146 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -0.977 tors. eta vs tors. theta energy: 4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -395.719088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.719088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719088 (E_RNA) where: Base-Base interactions energy: -267.233 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.337 local terms energy: -128.149030 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -386.517347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517347 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -121.711 Base-Backbone interact. energy: -1.442 local terms energy: -120.595417 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.239 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -372.003037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.003037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.003037 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.003 local terms energy: -122.689482 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -20.611 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: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -362.950413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950413 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.162 local terms energy: -115.611169 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -31.106 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -331.459136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.459136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.459136 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.479 local terms energy: -96.273638 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -351.756757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.756757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.756757 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.032 local terms energy: -108.118697 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -308.358748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.358748 (E_RNA) where: Base-Base interactions energy: -203.669 where: short stacking energy: -92.578 Base-Backbone interact. energy: 0.183 local terms energy: -104.872365 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -210.677649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.677649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.677649 (E_RNA) where: Base-Base interactions energy: -126.207 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.208 local terms energy: -84.262776 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -9.419 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -117.288945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288945 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -34.734 Base-Backbone interact. energy: -0.343 local terms energy: -70.363450 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -10.101 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -102.864170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.864170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.864170 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -32.509 Base-Backbone interact. energy: -0.242 local terms energy: -68.218442 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -395.544658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544658 (E_RNA) where: Base-Base interactions energy: -270.062 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.383 local terms energy: -125.100208 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -386.362278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362278 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.547 local terms energy: -116.969676 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.240 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -371.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465202 (E_RNA) where: Base-Base interactions energy: -252.531 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.507 local terms energy: -118.427644 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -373.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.361791 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -112.430 Base-Backbone interact. energy: 1.425 local terms energy: -116.233389 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.194 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -355.852450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.852450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852450 (E_RNA) where: Base-Base interactions energy: -238.015 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.620 local terms energy: -117.218265 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -314.035074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.035074 (E_RNA) where: Base-Base interactions energy: -208.525 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.522 local terms energy: -104.987884 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -333.555903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.555903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.555903 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.107 local terms energy: -99.856724 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -167.704356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.704356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.704356 (E_RNA) where: Base-Base interactions energy: -83.025 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.123 local terms energy: -84.556995 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -120.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007498 (E_RNA) where: Base-Base interactions energy: -51.356 where: short stacking energy: -42.684 Base-Backbone interact. energy: -1.055 local terms energy: -67.595751 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -7.298 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -105.461336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.461336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.461336 (E_RNA) where: Base-Base interactions energy: -32.596 where: short stacking energy: -19.304 Base-Backbone interact. energy: -1.286 local terms energy: -71.578693 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -393.329837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.329837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.329837 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.001 local terms energy: -128.646101 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.208 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -392.009859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009859 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.619 local terms energy: -127.615703 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -373.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777295 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.001 local terms energy: -123.689159 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -374.917197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.917197 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.226 local terms energy: -110.469261 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.578 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -353.443158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.443158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.443158 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.003 local terms energy: -112.746682 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -329.899597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.899597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.899597 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.879 local terms energy: -97.087574 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -321.470050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470050 (E_RNA) where: Base-Base interactions energy: -217.579 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.905 local terms energy: -102.985797 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -27.302 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -116.153614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.153614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.153614 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -43.427 Base-Backbone interact. energy: 0.256 local terms energy: -72.982566 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -114.807284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.807284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.807284 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -34.891 Base-Backbone interact. energy: 3.627 local terms energy: -80.141017 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -109.578184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.578184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.578184 (E_RNA) where: Base-Base interactions energy: -44.130 where: short stacking energy: -33.364 Base-Backbone interact. energy: 0.941 local terms energy: -66.389345 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -396.134527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.134527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134527 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.277 local terms energy: -127.740054 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -388.517357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517357 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.012 local terms energy: -128.137138 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.642 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -394.351378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.351378 (E_RNA) where: Base-Base interactions energy: -273.288 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.045 local terms energy: -121.018157 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -365.886209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886209 (E_RNA) where: Base-Base interactions energy: -251.504 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.001 local terms energy: -114.381789 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.718 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -364.632443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.632443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632443 (E_RNA) where: Base-Base interactions energy: -239.756 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.332 local terms energy: -124.544797 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -358.490869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.490869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.490869 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.518 local terms energy: -105.060355 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -310.021900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.021900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.021900 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -89.136 Base-Backbone interact. energy: 0.113 local terms energy: -94.457516 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -113.905026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.905026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.905026 (E_RNA) where: Base-Base interactions energy: -36.363 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.401 local terms energy: -77.141473 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -4.430 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -121.517292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.517292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.517292 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.580 local terms energy: -63.120060 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -110.994544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994544 (E_RNA) where: Base-Base interactions energy: -46.645 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.698 local terms energy: -63.650971 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -5.847 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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -402.403198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.403198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.403198 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.587 local terms energy: -132.957092 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.145 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -393.506302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.506302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506302 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.351 local terms energy: -125.643376 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -383.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.134839 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.007 local terms energy: -123.338053 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -364.578312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.578312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578312 (E_RNA) where: Base-Base interactions energy: -242.570 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.540 local terms energy: -121.468010 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -367.261395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261395 (E_RNA) where: Base-Base interactions energy: -260.609 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.116 local terms energy: -106.535851 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -356.829633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.829633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.829633 (E_RNA) where: Base-Base interactions energy: -241.585 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.254 local terms energy: -114.990395 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.570 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: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -303.871816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.871816 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -81.167 Base-Backbone interact. energy: -1.643 local terms energy: -97.393759 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -25.022 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: 322 Temperature: 1.250000 Total energy: -117.042195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.042195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.042195 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.107 local terms energy: -70.384430 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -1.730 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -147.897216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.897216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.897216 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.169 local terms energy: -74.322715 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -104.431508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.431508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.431508 (E_RNA) where: Base-Base interactions energy: -27.693 where: short stacking energy: -27.657 Base-Backbone interact. energy: 2.770 local terms energy: -79.508703 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.739238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.739238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739238 (E_RNA) where: Base-Base interactions energy: -268.316 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.001 local terms energy: -126.422374 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -382.724668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.724668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724668 (E_RNA) where: Base-Base interactions energy: -260.842 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.487 local terms energy: -121.395844 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -368.299241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299241 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.031 local terms energy: -118.700257 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -378.492920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.492920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.492920 (E_RNA) where: Base-Base interactions energy: -257.036 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.492 local terms energy: -120.964986 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.921 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -366.398640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.398640 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.379 local terms energy: -117.260865 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -320.709781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709781 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.456 local terms energy: -107.384594 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -29.953 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -322.734372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.734372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734372 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.327 local terms energy: -104.544693 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -147.927363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.927363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.927363 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.138 local terms energy: -82.674147 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -114.641902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.641902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.641902 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.066 local terms energy: -72.877832 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -102.469691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.469691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.469691 (E_RNA) where: Base-Base interactions energy: -36.141 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.285 local terms energy: -66.044242 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -398.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.898772 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -124.571 Base-Backbone interact. energy: -1.741 local terms energy: -123.681645 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -386.194017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194017 (E_RNA) where: Base-Base interactions energy: -254.710 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.567 local terms energy: -130.916338 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -39.520 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -381.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.634782 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.292 local terms energy: -126.264624 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.056 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -362.440129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440129 (E_RNA) where: Base-Base interactions energy: -243.486 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.001 local terms energy: -118.953125 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -351.753859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.753859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753859 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.007 local terms energy: -116.817500 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -33.404 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -359.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.380108 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.035 local terms energy: -111.556800 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -315.523445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523445 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.134 local terms energy: -102.969447 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -117.896226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.896226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.896226 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -39.045 Base-Backbone interact. energy: -0.134 local terms energy: -74.107082 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -157.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.159100 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -47.592 Base-Backbone interact. energy: 0.523 local terms energy: -70.440214 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -4.808 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -109.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.986491 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -33.978 Base-Backbone interact. energy: 0.952 local terms energy: -64.573276 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: 5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -389.961413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.961413 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.014 local terms energy: -126.023638 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -387.355160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.355160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.355160 (E_RNA) where: Base-Base interactions energy: -259.532 where: short stacking energy: -113.820 Base-Backbone interact. energy: 1.408 local terms energy: -129.231387 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.614 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -382.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814716 (E_RNA) where: Base-Base interactions energy: -254.743 where: short stacking energy: -118.462 Base-Backbone interact. energy: 1.603 local terms energy: -129.674969 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.078 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -373.403524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.403524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.403524 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.006 local terms energy: -113.347273 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -354.529917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529917 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.030 local terms energy: -119.013768 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -354.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.789857 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -109.517 Base-Backbone interact. energy: -0.021 local terms energy: -103.678004 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -300.313878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.313878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313878 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.210 local terms energy: -100.137787 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -23.226 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: 325 Temperature: 1.250000 Total energy: -199.692618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.692618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.692618 (E_RNA) where: Base-Base interactions energy: -121.273 where: short stacking energy: -59.427 Base-Backbone interact. energy: -1.290 local terms energy: -77.129062 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -117.256764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.256764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.256764 (E_RNA) where: Base-Base interactions energy: -40.342 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.350 local terms energy: -76.564644 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -118.774293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.774293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.774293 (E_RNA) where: Base-Base interactions energy: -35.006 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.071 local terms energy: -83.697282 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.121 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -398.667100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.667100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.667100 (E_RNA) where: Base-Base interactions energy: -271.094 where: short stacking energy: -128.349 Base-Backbone interact. energy: -1.487 local terms energy: -126.086260 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -370.666803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666803 (E_RNA) where: Base-Base interactions energy: -250.686 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.029 local terms energy: -119.951224 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -372.955339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.955339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.955339 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.298 local terms energy: -116.909273 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -376.112674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.112674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.112674 (E_RNA) where: Base-Base interactions energy: -260.915 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.010 local terms energy: -115.187664 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.906 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -365.288673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.288673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.288673 (E_RNA) where: Base-Base interactions energy: -249.502 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.502 local terms energy: -115.285134 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.925 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -361.782183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.782183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.782183 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.095 local terms energy: -113.091381 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -314.487424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487424 (E_RNA) where: Base-Base interactions energy: -215.971 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.109 local terms energy: -98.407898 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -202.373866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373866 (E_RNA) where: Base-Base interactions energy: -131.990 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.201 local terms energy: -70.182287 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -119.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.717382 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -29.176 Base-Backbone interact. energy: -1.265 local terms energy: -66.529861 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: 8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -106.312710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.312710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.312710 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -41.657 Base-Backbone interact. energy: 0.739 local terms energy: -62.523611 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -385.920763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.920763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.920763 (E_RNA) where: Base-Base interactions energy: -271.978 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.600 local terms energy: -113.341888 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -37.815 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -372.085759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085759 (E_RNA) where: Base-Base interactions energy: -250.488 where: short stacking energy: -108.918 Base-Backbone interact. energy: 0.301 local terms energy: -121.899018 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -389.900200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900200 (E_RNA) where: Base-Base interactions energy: -272.960 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.242 local terms energy: -116.698552 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -365.967434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.967434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.967434 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.953 local terms energy: -113.185591 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -352.175974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.175974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.175974 (E_RNA) where: Base-Base interactions energy: -248.836 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.092 local terms energy: -103.248072 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -356.193979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.193979 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.021 local terms energy: -113.468859 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -309.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392992 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -67.957 Base-Backbone interact. energy: -1.475 local terms energy: -106.223297 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.025 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -147.430746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.430746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.430746 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -50.781 Base-Backbone interact. energy: 0.537 local terms energy: -75.877399 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -6.781 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -167.578846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.578846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.578846 (E_RNA) where: Base-Base interactions energy: -106.709 where: short stacking energy: -56.816 Base-Backbone interact. energy: 2.786 local terms energy: -63.655459 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -4.096 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -104.182301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.182301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182301 (E_RNA) where: Base-Base interactions energy: -30.368 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.257 local terms energy: -73.556786 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -384.110598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.110598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110598 (E_RNA) where: Base-Base interactions energy: -265.301 where: short stacking energy: -119.872 Base-Backbone interact. energy: 0.095 local terms energy: -118.904645 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -394.633010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633010 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.697 local terms energy: -129.526584 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -373.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.617626 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.600 local terms energy: -120.397067 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -362.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699417 (E_RNA) where: Base-Base interactions energy: -245.102 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.019 local terms energy: -117.578099 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -367.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039588 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.035 local terms energy: -117.260460 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.769 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -342.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.946789 (E_RNA) where: Base-Base interactions energy: -242.315 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.050 local terms energy: -100.582371 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -28.982 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -301.862985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862985 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.229 local terms energy: -94.390557 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -126.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.571370 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.536 local terms energy: -81.643842 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -4.291 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -113.532869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.532869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.532869 (E_RNA) where: Base-Base interactions energy: -41.447 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.770 local terms energy: -71.315965 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -147.386695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.386695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.386695 (E_RNA) where: Base-Base interactions energy: -68.011 where: short stacking energy: -33.984 Base-Backbone interact. energy: 0.326 local terms energy: -79.701470 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -385.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096646 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.303 local terms energy: -112.137931 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -397.260455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260455 (E_RNA) where: Base-Base interactions energy: -271.222 where: short stacking energy: -124.704 Base-Backbone interact. energy: -2.029 local terms energy: -124.009383 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -377.336828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.336828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.336828 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.931 local terms energy: -122.047649 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.122 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -366.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.237503 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.195 local terms energy: -126.400071 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -21.390 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -356.863860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.863860 (E_RNA) where: Base-Base interactions energy: -245.945 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.420 local terms energy: -110.498762 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.557 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -374.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.885257 (E_RNA) where: Base-Base interactions energy: -251.179 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.908 local terms energy: -122.798703 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -298.861426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.861426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861426 (E_RNA) where: Base-Base interactions energy: -206.532 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.448 local terms energy: -91.882003 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -23.309 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -122.482553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.482553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.482553 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.346 local terms energy: -75.419675 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -124.928568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.928568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.928568 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -38.400 Base-Backbone interact. energy: -1.011 local terms energy: -70.432579 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -6.606 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -179.151525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151525 (E_RNA) where: Base-Base interactions energy: -111.172 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.326 local terms energy: -68.305251 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -7.721 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -389.793301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.793301 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.462 local terms energy: -123.652089 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -384.571278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.571278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.571278 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.067 local terms energy: -122.304699 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -381.635205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.635205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.635205 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.153 local terms energy: -122.345790 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -370.403274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.403274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403274 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.406 local terms energy: -114.934432 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -366.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391529 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.233 local terms energy: -106.404804 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -10.672 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -368.803876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.803876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.803876 (E_RNA) where: Base-Base interactions energy: -254.756 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.003 local terms energy: -114.044774 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -309.315684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.315684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315684 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -88.775 Base-Backbone interact. energy: 0.036 local terms energy: -102.729984 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -28.190 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -113.859203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859203 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.168 local terms energy: -74.440928 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -138.393022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.393022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.393022 (E_RNA) where: Base-Base interactions energy: -62.772 where: short stacking energy: -32.915 Base-Backbone interact. energy: 1.973 local terms energy: -77.593778 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -112.748755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.748755 (E_RNA) where: Base-Base interactions energy: -52.063 where: short stacking energy: -38.565 Base-Backbone interact. energy: 1.333 local terms energy: -62.018953 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -4.617 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -396.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.352524 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -118.612 Base-Backbone interact. energy: -1.087 local terms energy: -129.238072 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -375.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.273487 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.156 local terms energy: -127.673855 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -379.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177630 (E_RNA) where: Base-Base interactions energy: -258.415 where: short stacking energy: -115.268 Base-Backbone interact. energy: -0.060 local terms energy: -120.703190 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -380.004382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.004382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.004382 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -121.629 Base-Backbone interact. energy: 0.595 local terms energy: -119.105455 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -360.501400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.501400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.501400 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -108.668 Base-Backbone interact. energy: -1.849 local terms energy: -120.249038 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -364.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.452568 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -119.069 Base-Backbone interact. energy: -1.212 local terms energy: -106.544413 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -35.587 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -283.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.777179 (E_RNA) where: Base-Base interactions energy: -183.511 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.887 local terms energy: -99.379590 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -20.574 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -153.245650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.245650 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.060 local terms energy: -81.255059 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.142 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -107.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.656484 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.108 local terms energy: -77.254820 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -119.508398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.508398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.508398 (E_RNA) where: Base-Base interactions energy: -48.281 where: short stacking energy: -31.622 Base-Backbone interact. energy: 1.863 local terms energy: -73.090038 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -388.560938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560938 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -122.267 Base-Backbone interact. energy: -0.606 local terms energy: -119.636940 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -391.446391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.446391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.446391 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.220 local terms energy: -129.951277 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -386.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161314 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.018 local terms energy: -114.801539 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -33.663 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -375.126387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126387 (E_RNA) where: Base-Base interactions energy: -251.571 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.587 local terms energy: -122.968737 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -364.459273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459273 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.243 local terms energy: -117.668712 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -341.506951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.506951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.506951 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.299 local terms energy: -106.295778 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -286.573837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.573837 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -82.232 Base-Backbone interact. energy: 1.597 local terms energy: -106.892920 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -18.268 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -118.887486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887486 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.061 local terms energy: -66.346620 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -115.716527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.716527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.716527 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -39.593 Base-Backbone interact. energy: 1.088 local terms energy: -68.611846 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -107.224769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.224769 (E_RNA) where: Base-Base interactions energy: -40.476 where: short stacking energy: -33.207 Base-Backbone interact. energy: 5.761 local terms energy: -72.509205 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.029337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.029337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029337 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.691 local terms energy: -121.660794 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -37.032 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -398.796628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.796628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.796628 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.114 local terms energy: -133.740434 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -378.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.665681 (E_RNA) where: Base-Base interactions energy: -260.674 where: short stacking energy: -114.665 Base-Backbone interact. energy: 0.037 local terms energy: -118.029056 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -370.659429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.659429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.659429 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.345 local terms energy: -116.129588 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -373.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823407 (E_RNA) where: Base-Base interactions energy: -252.937 where: short stacking energy: -116.883 Base-Backbone interact. energy: -1.248 local terms energy: -119.638831 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -349.129311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129311 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.104 local terms energy: -107.887534 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -258.073858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.073858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.073858 (E_RNA) where: Base-Base interactions energy: -169.695 where: short stacking energy: -73.645 Base-Backbone interact. energy: -1.077 local terms energy: -87.301275 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -111.844558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.844558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.844558 (E_RNA) where: Base-Base interactions energy: -42.679 where: short stacking energy: -37.805 Base-Backbone interact. energy: -0.650 local terms energy: -68.515848 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -112.551946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551946 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -37.756 Base-Backbone interact. energy: -0.310 local terms energy: -73.108419 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -116.517846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.517846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.517846 (E_RNA) where: Base-Base interactions energy: -41.521 where: short stacking energy: -41.484 Base-Backbone interact. energy: -0.309 local terms energy: -74.687757 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -6.088 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: 334 Temperature: 0.900000 Total energy: -400.832700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.832700 (E_RNA) where: Base-Base interactions energy: -273.557 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.134 local terms energy: -127.142202 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.943 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -374.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056879 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.153 local terms energy: -119.053871 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -382.097672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.097672 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.006 local terms energy: -126.837464 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.724 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -369.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.582596 (E_RNA) where: Base-Base interactions energy: -248.299 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.003 local terms energy: -121.280624 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -358.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.203603 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.229 local terms energy: -112.484991 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -33.112 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: 334 Temperature: 1.150000 Total energy: -365.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780445 (E_RNA) where: Base-Base interactions energy: -242.639 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.455 local terms energy: -122.686344 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -286.830579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.830579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.830579 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.829 local terms energy: -91.557477 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -16.840 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: 334 Temperature: 1.250000 Total energy: -125.853707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.853707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853707 (E_RNA) where: Base-Base interactions energy: -54.024 where: short stacking energy: -43.756 Base-Backbone interact. energy: 0.037 local terms energy: -71.867614 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -117.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.630610 (E_RNA) where: Base-Base interactions energy: -51.910 where: short stacking energy: -46.398 Base-Backbone interact. energy: 0.130 local terms energy: -65.850451 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -7.327 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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -105.071509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071509 (E_RNA) where: Base-Base interactions energy: -32.724 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.269 local terms energy: -72.078107 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -10.480 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: 335 Temperature: 0.900000 Total energy: -393.754254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.754254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754254 (E_RNA) where: Base-Base interactions energy: -270.467 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.001 local terms energy: -123.286900 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.821 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -389.283326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.283326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283326 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.149 local terms energy: -120.501932 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -16.911 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -364.748014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.748014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.748014 (E_RNA) where: Base-Base interactions energy: -244.863 where: short stacking energy: -113.072 Base-Backbone interact. energy: 0.088 local terms energy: -119.972779 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -378.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.785369 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.003 local terms energy: -119.314191 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.760 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -358.102729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.102729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102729 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.708 local terms energy: -114.899232 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -355.972760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.972760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972760 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.000 local terms energy: -104.867102 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -313.569848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.569848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.569848 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -78.853 Base-Backbone interact. energy: -0.950 local terms energy: -101.201337 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -109.111056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111056 (E_RNA) where: Base-Base interactions energy: -45.117 where: short stacking energy: -21.802 Base-Backbone interact. energy: 0.639 local terms energy: -64.633274 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: 6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -115.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.264434 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -34.974 Base-Backbone interact. energy: -0.588 local terms energy: -79.702229 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -116.664550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664550 (E_RNA) where: Base-Base interactions energy: -49.676 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.281 local terms energy: -66.707768 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -396.180186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.180186 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.033 local terms energy: -133.902999 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -386.673100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673100 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.000 local terms energy: -119.412950 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -391.548539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.548539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.548539 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.561 local terms energy: -121.206568 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.709 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -371.813890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.813890 (E_RNA) where: Base-Base interactions energy: -256.079 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.639 local terms energy: -115.096241 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -356.675016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.675016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675016 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.086 local terms energy: -117.520960 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -351.823552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.823552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.823552 (E_RNA) where: Base-Base interactions energy: -234.940 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.001 local terms energy: -116.882165 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.327 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -318.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659440 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.887 local terms energy: -101.814083 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.927 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -129.914626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914626 (E_RNA) where: Base-Base interactions energy: -45.232 where: short stacking energy: -36.224 Base-Backbone interact. energy: 5.070 local terms energy: -89.752684 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -121.862978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.862978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.862978 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -38.147 Base-Backbone interact. energy: -0.007 local terms energy: -83.000794 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -119.768290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.768290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.768290 (E_RNA) where: Base-Base interactions energy: -51.133 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.717 local terms energy: -67.918378 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.838 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -394.399885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399885 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.003 local terms energy: -126.018903 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.701192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.701192 (E_RNA) where: Base-Base interactions energy: -268.758 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.023 local terms energy: -119.920170 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -34.160 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: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -373.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.565055 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.021 local terms energy: -125.275212 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -355.651930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.651930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.651930 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.007 local terms energy: -113.149917 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.334 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -368.580307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.580307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.580307 (E_RNA) where: Base-Base interactions energy: -243.965 where: short stacking energy: -105.932 Base-Backbone interact. energy: 0.049 local terms energy: -124.664313 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -333.442828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.442828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.442828 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.185 local terms energy: -98.330961 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -17.682 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -313.509286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509286 (E_RNA) where: Base-Base interactions energy: -210.062 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.259 local terms energy: -103.188093 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -127.204847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.204847 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.017 local terms energy: -78.427423 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -116.151435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.151435 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.432 local terms energy: -76.765058 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -111.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.495208 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.606 local terms energy: -68.251312 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -1.186 tors. eta vs tors. theta energy: -6.627 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -396.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218378 (E_RNA) where: Base-Base interactions energy: -272.185 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.001 local terms energy: -124.031875 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -393.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.437080 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.009 local terms energy: -122.874454 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -386.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.016496 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.089 local terms energy: -122.924691 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -390.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178608 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -120.854 Base-Backbone interact. energy: 0.362 local terms energy: -127.893057 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -359.250745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.250745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250745 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.060 local terms energy: -112.717592 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -14.792 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -354.715975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.715975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.715975 (E_RNA) where: Base-Base interactions energy: -239.025 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.757 local terms energy: -114.934224 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -17.471 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -307.262472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.262472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.262472 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.278 local terms energy: -98.337956 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -126.429120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.429120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.429120 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -44.372 Base-Backbone interact. energy: 4.598 local terms energy: -81.645011 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -119.909845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.909845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.909845 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.162 local terms energy: -63.232730 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.354 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -104.257570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.257570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.257570 (E_RNA) where: Base-Base interactions energy: -40.726 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.370 local terms energy: -63.161728 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -2.004 tors. eta vs tors. theta energy: -6.913 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -400.778910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.778910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.778910 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.142 local terms energy: -125.678052 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -386.414536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414536 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.266 local terms energy: -123.777647 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -35.142 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -380.035079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.035079 (E_RNA) where: Base-Base interactions energy: -254.592 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.001 local terms energy: -125.441242 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -367.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.775410 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.001 local terms energy: -111.723859 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -370.819857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.819857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.819857 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.007 local terms energy: -118.368528 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -320.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.602189 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.176 local terms energy: -108.725366 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -301.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838548 (E_RNA) where: Base-Base interactions energy: -205.750 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.463 local terms energy: -95.626201 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -25.112 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -167.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.185959 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -52.378 Base-Backbone interact. energy: 0.382 local terms energy: -67.610051 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -122.910008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.910008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.910008 (E_RNA) where: Base-Base interactions energy: -47.665 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.345 local terms energy: -74.900087 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -136.226561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.226561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.226561 (E_RNA) where: Base-Base interactions energy: -63.798 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.065 local terms energy: -72.363449 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -5.432 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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -395.195721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.195721 (E_RNA) where: Base-Base interactions energy: -266.021 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.002 local terms energy: -129.172074 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -388.691030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.691030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.691030 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.014 local terms energy: -123.490336 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -38.408 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -384.970912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.970912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.970912 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.064 local terms energy: -127.216143 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -371.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415495 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.193 local terms energy: -116.767241 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -353.207952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207952 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -108.368 Base-Backbone interact. energy: -1.210 local terms energy: -114.649199 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -32.221 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -343.450044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.450044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.450044 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -101.805 Base-Backbone interact. energy: 0.065 local terms energy: -117.639596 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -321.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127177 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -92.633 Base-Backbone interact. energy: -0.011 local terms energy: -109.631818 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -176.270845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.270845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.270845 (E_RNA) where: Base-Base interactions energy: -92.878 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.606 local terms energy: -82.786585 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -122.241236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241236 (E_RNA) where: Base-Base interactions energy: -49.421 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.354 local terms energy: -72.465617 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -101.749032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.749032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.749032 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.766 local terms energy: -48.974519 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: 6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -397.776700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776700 (E_RNA) where: Base-Base interactions energy: -268.039 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.751 local terms energy: -127.986657 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.404 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -389.342735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.342735 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.015 local terms energy: -129.470423 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -378.960873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.960873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.960873 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.009 local terms energy: -122.379676 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.786 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -367.818086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.818086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.818086 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.257 local terms energy: -111.472115 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -357.955595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.955595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.955595 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.070 local terms energy: -110.327108 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -356.218504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.218504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.218504 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.370 local terms energy: -120.176008 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -321.494892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.494892 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.376 local terms energy: -109.760540 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -9.646 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -162.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.223145 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -47.087 Base-Backbone interact. energy: 4.025 local terms energy: -73.909296 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -126.527500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.527500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.527500 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -43.700 Base-Backbone interact. energy: -1.034 local terms energy: -67.828563 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -112.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.425135 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -38.834 Base-Backbone interact. energy: -0.018 local terms energy: -70.839639 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -399.160594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.160594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.160594 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.294 local terms energy: -126.217810 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.074 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -378.348302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.348302 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.685 local terms energy: -124.357150 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -378.025895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.025895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.025895 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.640 local terms energy: -123.457218 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.405 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -368.086902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.086902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.086902 (E_RNA) where: Base-Base interactions energy: -253.687 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.030 local terms energy: -114.370053 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -367.684004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.684004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.684004 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.010 local terms energy: -126.772966 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -352.228235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228235 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.002 local terms energy: -113.319626 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.210 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -320.943943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943943 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.133 local terms energy: -104.468488 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -181.177504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.177504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.177504 (E_RNA) where: Base-Base interactions energy: -106.639 where: short stacking energy: -49.295 Base-Backbone interact. energy: 1.473 local terms energy: -76.010897 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -2.339 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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -109.202144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.202144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.202144 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.272 local terms energy: -75.222391 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -97.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.982319 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -33.338 Base-Backbone interact. energy: 1.305 local terms energy: -61.852794 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -401.873501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.873501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.873501 (E_RNA) where: Base-Base interactions energy: -281.810 where: short stacking energy: -117.734 Base-Backbone interact. energy: -1.001 local terms energy: -119.062589 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.338 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -383.012054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.012054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.012054 (E_RNA) where: Base-Base interactions energy: -267.299 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.007 local terms energy: -115.706019 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -368.973673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973673 (E_RNA) where: Base-Base interactions energy: -256.287 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.096 local terms energy: -112.590312 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -372.912376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.912376 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -114.014 Base-Backbone interact. energy: 0.162 local terms energy: -122.905604 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -358.018343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.018343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.018343 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.180 local terms energy: -116.785805 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.238 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -349.777432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.777432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777432 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -99.603 Base-Backbone interact. energy: -2.414 local terms energy: -102.011700 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -325.690877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.690877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.690877 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.310 local terms energy: -104.827347 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -194.934287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.934287 (E_RNA) where: Base-Base interactions energy: -110.746 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.658 local terms energy: -83.529780 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -110.644714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.644714 (E_RNA) where: Base-Base interactions energy: -29.906 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.755 local terms energy: -79.983839 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.213658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.213658 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.858 local terms energy: -67.964141 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -377.017989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.017989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.017989 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.349 local terms energy: -123.067060 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.501 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -387.213697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213697 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.466 local terms energy: -122.439000 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -366.541564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.541564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.541564 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.002 local terms energy: -123.480130 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -372.920333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.920333 (E_RNA) where: Base-Base interactions energy: -256.101 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.587 local terms energy: -116.231972 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -350.753820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.753820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.753820 (E_RNA) where: Base-Base interactions energy: -232.653 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.675 local terms energy: -117.426086 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -351.021723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021723 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.545 local terms energy: -114.302550 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.934 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -306.035195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.035195 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.316 local terms energy: -103.103963 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -26.217 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -274.651945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.651945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.651945 (E_RNA) where: Base-Base interactions energy: -175.097 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.056 local terms energy: -99.498870 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -112.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.752300 (E_RNA) where: Base-Base interactions energy: -46.382 where: short stacking energy: -44.533 Base-Backbone interact. energy: 0.089 local terms energy: -66.459548 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.057 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: 344 Temperature: 1.350000 Total energy: -104.788968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.788968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.788968 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -29.968 Base-Backbone interact. energy: -1.764 local terms energy: -57.074913 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -389.966937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.966937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966937 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.005 local terms energy: -129.775378 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -390.993643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993643 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.001 local terms energy: -121.946079 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.640 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -375.389295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389295 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -116.103 Base-Backbone interact. energy: 3.319 local terms energy: -124.840994 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -19.797 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -370.982072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.982072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982072 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.100 local terms energy: -122.632204 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -336.649284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.649284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.649284 (E_RNA) where: Base-Base interactions energy: -220.150 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.277 local terms energy: -116.221874 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -323.570297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.570297 (E_RNA) where: Base-Base interactions energy: -222.887 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.155 local terms energy: -100.528809 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -295.850850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.850850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850850 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.302 local terms energy: -109.377043 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -18.157 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -281.832765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.832765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.832765 (E_RNA) where: Base-Base interactions energy: -178.786 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.087 local terms energy: -102.960220 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -118.941396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.941396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.941396 (E_RNA) where: Base-Base interactions energy: -53.458 where: short stacking energy: -49.198 Base-Backbone interact. energy: 0.698 local terms energy: -66.182150 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -104.992784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.992784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992784 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -37.761 Base-Backbone interact. energy: -1.275 local terms energy: -64.865600 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -3.055 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -378.941656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941656 (E_RNA) where: Base-Base interactions energy: -266.767 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.011 local terms energy: -112.163540 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.549 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -384.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.461638 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.601 local terms energy: -117.317710 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -31.678 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -375.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752327 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.149 local terms energy: -121.392884 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -14.828 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -377.159167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.159167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.159167 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.588 local terms energy: -123.329615 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -355.451779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.451779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451779 (E_RNA) where: Base-Base interactions energy: -237.805 where: short stacking energy: -106.751 Base-Backbone interact. energy: -1.040 local terms energy: -116.606778 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -316.859029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.859029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.859029 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.423 local terms energy: -106.622553 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -292.812111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.812111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.812111 (E_RNA) where: Base-Base interactions energy: -186.073 where: short stacking energy: -74.739 Base-Backbone interact. energy: -0.316 local terms energy: -106.422403 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -258.411560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.411560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.411560 (E_RNA) where: Base-Base interactions energy: -170.290 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.877 local terms energy: -87.245351 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.248 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -108.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.973006 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -36.108 Base-Backbone interact. energy: 2.346 local terms energy: -68.625558 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -113.695102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.695102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.695102 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -41.521 Base-Backbone interact. energy: 0.697 local terms energy: -60.757212 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -383.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.092724 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -113.838 Base-Backbone interact. energy: -1.172 local terms energy: -123.272472 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.718 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -383.703017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.703017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.703017 (E_RNA) where: Base-Base interactions energy: -264.302 where: short stacking energy: -116.166 Base-Backbone interact. energy: -0.165 local terms energy: -119.235729 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -373.938349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938349 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.094 local terms energy: -114.893507 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -368.829232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829232 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.459 local terms energy: -116.004384 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -357.019376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.019376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.019376 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.201 local terms energy: -106.081218 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -20.710 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -332.554787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.554787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.554787 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -96.713 Base-Backbone interact. energy: -0.456 local terms energy: -99.279672 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -312.865400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865400 (E_RNA) where: Base-Base interactions energy: -200.519 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.245 local terms energy: -112.102202 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -283.437599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.437599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.437599 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.528 local terms energy: -77.520054 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -127.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.553922 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.097 local terms energy: -69.981453 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -6.473 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -116.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.300767 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.239 local terms energy: -74.944021 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.058867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.058867 (E_RNA) where: Base-Base interactions energy: -265.506 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.396 local terms energy: -124.157134 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -390.960930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.960930 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.002 local terms energy: -127.960684 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -379.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.760743 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.265 local terms energy: -117.082678 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -369.799502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.799502 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.126 local terms energy: -110.768452 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -30.106 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -374.840156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.840156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.840156 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.608 local terms energy: -114.353027 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -343.933748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.933748 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.081 local terms energy: -104.623097 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -294.250666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.250666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.250666 (E_RNA) where: Base-Base interactions energy: -189.478 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.689 local terms energy: -104.084041 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -299.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477773 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -85.195 Base-Backbone interact. energy: 1.144 local terms energy: -104.404087 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -119.792883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.792883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.792883 (E_RNA) where: Base-Base interactions energy: -43.198 where: short stacking energy: -33.119 Base-Backbone interact. energy: -0.266 local terms energy: -76.329145 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.049 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -139.728174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.728174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728174 (E_RNA) where: Base-Base interactions energy: -64.154 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.183 local terms energy: -75.391978 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -385.764179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.764179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.764179 (E_RNA) where: Base-Base interactions energy: -263.701 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.876 local terms energy: -121.187674 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -13.708 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -389.531366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.531366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.531366 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.001 local terms energy: -122.776384 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -381.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.492555 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.044 local terms energy: -120.217259 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.836 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -363.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896839 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.105 local terms energy: -113.801243 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -11.910 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -339.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056152 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.290 local terms energy: -111.585761 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -322.070856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070856 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.288 local terms energy: -106.255515 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -323.053491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.053491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.053491 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.412 local terms energy: -110.061960 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.170 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -280.056665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.056665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.056665 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -80.662 Base-Backbone interact. energy: 1.442 local terms energy: -87.213588 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -22.875 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: 349 Temperature: 1.300000 Total energy: -115.481738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.481738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.481738 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -30.395 Base-Backbone interact. energy: -0.451 local terms energy: -65.717838 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -129.493476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.493476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.493476 (E_RNA) where: Base-Base interactions energy: -55.888 where: short stacking energy: -34.313 Base-Backbone interact. energy: 0.592 local terms energy: -74.197703 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -396.157819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.157819 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.323 local terms energy: -127.739433 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -389.211284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.211284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211284 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.385 local terms energy: -125.440834 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.049 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -374.490536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.490536 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.634 local terms energy: -116.637678 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -365.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369959 (E_RNA) where: Base-Base interactions energy: -244.794 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.003 local terms energy: -120.573007 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -31.417 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -311.623660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.623660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.623660 (E_RNA) where: Base-Base interactions energy: -216.499 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.904 local terms energy: -94.220407 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -10.337 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -363.620479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.620479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.620479 (E_RNA) where: Base-Base interactions energy: -248.424 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.948 local terms energy: -114.248759 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -313.027335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.027335 (E_RNA) where: Base-Base interactions energy: -207.421 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.299 local terms energy: -105.307365 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.954 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -256.815391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.815391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.815391 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -76.750 Base-Backbone interact. energy: -1.166 local terms energy: -96.231610 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.574 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -131.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.342483 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -26.917 Base-Backbone interact. energy: 0.057 local terms energy: -80.869606 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -111.799180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.799180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.799180 (E_RNA) where: Base-Base interactions energy: -50.120 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.288 local terms energy: -61.391078 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -1.317 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -387.241484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241484 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.089 local terms energy: -127.877498 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -388.570811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.570811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570811 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.001 local terms energy: -125.672202 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.193 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: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -378.806698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.806698 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.008 local terms energy: -124.452472 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -374.362001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362001 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.885 local terms energy: -114.520090 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.095 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -326.903140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903140 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.113 local terms energy: -101.437251 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -345.444850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.444850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.444850 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.096 local terms energy: -112.652104 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.987 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -296.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.739470 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -89.519 Base-Backbone interact. energy: 1.029 local terms energy: -101.081205 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -263.143491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.143491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.143491 (E_RNA) where: Base-Base interactions energy: -180.845 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.262 local terms energy: -82.037100 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767741 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.267 local terms energy: -76.253395 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -115.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.447733 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.101 local terms energy: -72.799974 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -396.304111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.304111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.304111 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.038 local terms energy: -127.969724 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -391.013428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.013428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013428 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.086 local terms energy: -134.831260 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -393.331351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.331351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.331351 (E_RNA) where: Base-Base interactions energy: -272.139 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.014 local terms energy: -121.178742 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -366.153118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153118 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -111.809 Base-Backbone interact. energy: -2.637 local terms energy: -118.986960 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -34.914 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -358.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.074950 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -109.308 Base-Backbone interact. energy: 0.072 local terms energy: -112.914957 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -330.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.080690 (E_RNA) where: Base-Base interactions energy: -222.694 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.006 local terms energy: -107.379933 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -306.427771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.427771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.427771 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.105 local terms energy: -103.501256 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -277.140699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140699 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.153 local terms energy: -84.500763 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -110.309919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.309919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.309919 (E_RNA) where: Base-Base interactions energy: -41.047 where: short stacking energy: -36.199 Base-Backbone interact. energy: 0.509 local terms energy: -69.771237 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -105.950498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.950498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.950498 (E_RNA) where: Base-Base interactions energy: -39.868 where: short stacking energy: -27.040 Base-Backbone interact. energy: 0.041 local terms energy: -66.124011 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -382.748407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.748407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.748407 (E_RNA) where: Base-Base interactions energy: -255.852 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.106 local terms energy: -126.790051 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -37.438 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: 353 Temperature: 0.950000 Total energy: -385.920890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.920890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.920890 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.280 local terms energy: -121.954841 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -379.931689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.931689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.931689 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.121 local terms energy: -123.962728 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.106 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: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -378.432687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.432687 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.589 local terms energy: -115.541752 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -363.365683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365683 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.622 local terms energy: -109.414814 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -36.515 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -347.650047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.650047 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -92.947 Base-Backbone interact. energy: 1.471 local terms energy: -109.254920 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -308.117380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.117380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.117380 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -86.212 Base-Backbone interact. energy: 0.345 local terms energy: -97.289826 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -11.851 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -306.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.348313 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.309 local terms energy: -85.677661 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -109.534461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534461 (E_RNA) where: Base-Base interactions energy: -29.969 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.137 local terms energy: -79.428884 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -116.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.030576 (E_RNA) where: Base-Base interactions energy: -52.884 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.074 local terms energy: -63.073013 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -395.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.441123 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.058 local terms energy: -128.197616 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.198 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -382.658782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658782 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.003 local terms energy: -128.330456 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -374.757540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757540 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.010 local terms energy: -122.487094 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -369.036196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036196 (E_RNA) where: Base-Base interactions energy: -249.841 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.770 local terms energy: -118.425034 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -349.261188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261188 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -99.612 Base-Backbone interact. energy: 0.131 local terms energy: -110.389011 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -363.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.940435 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.002 local terms energy: -118.659748 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -317.116233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.116233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.116233 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -85.719 Base-Backbone interact. energy: -0.046 local terms energy: -96.475399 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -297.704265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.704265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.704265 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -78.595 Base-Backbone interact. energy: -0.476 local terms energy: -93.381670 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -115.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.394861 (E_RNA) where: Base-Base interactions energy: -55.876 where: short stacking energy: -53.346 Base-Backbone interact. energy: 1.798 local terms energy: -61.316708 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -99.228541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.228541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.228541 (E_RNA) where: Base-Base interactions energy: -23.424 where: short stacking energy: -23.424 Base-Backbone interact. energy: -0.060 local terms energy: -75.745287 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -391.377974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.377974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377974 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.004 local terms energy: -124.850873 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -378.610322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.610322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.610322 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.939 local terms energy: -123.280908 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -381.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309243 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.054 local terms energy: -118.809945 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -332.565257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.565257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.565257 (E_RNA) where: Base-Base interactions energy: -229.773 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.455 local terms energy: -102.337233 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -32.147 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -362.412933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.412933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.412933 (E_RNA) where: Base-Base interactions energy: -249.561 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.069 local terms energy: -112.782542 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -31.509 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -351.331542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.331542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.331542 (E_RNA) where: Base-Base interactions energy: -238.609 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.009 local terms energy: -112.713028 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -328.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.978795 (E_RNA) where: Base-Base interactions energy: -220.871 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.555 local terms energy: -107.552720 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -27.084 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: 355 Temperature: 1.250000 Total energy: -290.051628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.051628 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.099 local terms energy: -97.441087 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.730 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -129.466747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.466747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.466747 (E_RNA) where: Base-Base interactions energy: -52.155 where: short stacking energy: -40.141 Base-Backbone interact. energy: -0.418 local terms energy: -76.893556 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -112.771645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.771645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.771645 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.353 local terms energy: -76.341032 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -396.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911120 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -116.850 Base-Backbone interact. energy: 0.555 local terms energy: -125.413589 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -381.403795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.403795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403795 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -119.089 Base-Backbone interact. energy: 0.004 local terms energy: -121.561878 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -32.886 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -366.589359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589359 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.064 local terms energy: -109.770557 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -363.983858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983858 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.056 local terms energy: -119.211347 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -361.700168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.700168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.700168 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.007 local terms energy: -120.769887 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.740 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -356.234895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.234895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.234895 (E_RNA) where: Base-Base interactions energy: -242.832 where: short stacking energy: -107.571 Base-Backbone interact. energy: -0.265 local terms energy: -113.137907 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -34.691 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -315.964465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.964465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.964465 (E_RNA) where: Base-Base interactions energy: -212.814 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.166 local terms energy: -102.984233 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -241.390007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.390007 (E_RNA) where: Base-Base interactions energy: -157.716 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.397 local terms energy: -83.277386 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -127.942410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.942410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.942410 (E_RNA) where: Base-Base interactions energy: -57.049 where: short stacking energy: -32.069 Base-Backbone interact. energy: 0.580 local terms energy: -71.473231 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -111.482515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.482515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.482515 (E_RNA) where: Base-Base interactions energy: -35.949 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.022 local terms energy: -75.510721 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -391.870599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870599 (E_RNA) where: Base-Base interactions energy: -274.769 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.612 local terms energy: -116.489304 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -394.801596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.801596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801596 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -126.954 Base-Backbone interact. energy: -0.291 local terms energy: -119.544176 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -365.351273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.351273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.351273 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.003 local terms energy: -111.288944 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -371.969582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969582 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.070 local terms energy: -118.236398 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -17.736 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -357.973781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973781 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.006 local terms energy: -107.846733 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -355.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348819 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -108.614 Base-Backbone interact. energy: -0.136 local terms energy: -109.717684 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -313.996744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996744 (E_RNA) where: Base-Base interactions energy: -212.748 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.075 local terms energy: -101.174108 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -25.998 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -259.788528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.788528 (E_RNA) where: Base-Base interactions energy: -171.056 where: short stacking energy: -71.197 Base-Backbone interact. energy: 2.117 local terms energy: -90.849474 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -167.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928402 (E_RNA) where: Base-Base interactions energy: -90.590 where: short stacking energy: -49.920 Base-Backbone interact. energy: 2.379 local terms energy: -79.717318 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -109.714288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.714288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.714288 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -35.028 Base-Backbone interact. energy: -0.669 local terms energy: -74.017199 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -402.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.394531 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.486 local terms energy: -133.726547 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -390.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765100 (E_RNA) where: Base-Base interactions energy: -273.511 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.622 local terms energy: -116.632312 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -37.032 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -381.780637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.780637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.780637 (E_RNA) where: Base-Base interactions energy: -259.287 where: short stacking energy: -115.130 Base-Backbone interact. energy: 0.811 local terms energy: -123.304729 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.622 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -373.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474353 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.576 local terms energy: -125.066010 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.961 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -353.262195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.262195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.262195 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.121 local terms energy: -119.576809 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -26.797 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -346.627173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.627173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627173 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.009 local terms energy: -109.342825 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -323.498020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.498020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498020 (E_RNA) where: Base-Base interactions energy: -218.349 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.552 local terms energy: -104.597138 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -256.871980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.871980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871980 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.051 local terms energy: -90.514738 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -21.207 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -118.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.133253 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -36.596 Base-Backbone interact. energy: 1.319 local terms energy: -73.658787 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -110.124810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124810 (E_RNA) where: Base-Base interactions energy: -31.169 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.267 local terms energy: -78.688383 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -401.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779839 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.246 local terms energy: -131.529753 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -381.778429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778429 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.137 local terms energy: -125.258951 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -377.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.256808 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.164 local terms energy: -128.107960 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -366.341548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.341548 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.441 local terms energy: -122.184107 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -362.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820377 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.002 local terms energy: -118.308364 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -329.288282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288282 (E_RNA) where: Base-Base interactions energy: -228.933 where: short stacking energy: -93.028 Base-Backbone interact. energy: -0.181 local terms energy: -100.174639 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -345.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.693573 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.150 local terms energy: -109.619821 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -31.410 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -255.168135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.168135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.168135 (E_RNA) where: Base-Base interactions energy: -168.074 where: short stacking energy: -73.502 Base-Backbone interact. energy: 2.013 local terms energy: -89.107218 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.470 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -103.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.187008 (E_RNA) where: Base-Base interactions energy: -37.385 where: short stacking energy: -30.549 Base-Backbone interact. energy: -0.433 local terms energy: -65.369394 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -97.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.817989 (E_RNA) where: Base-Base interactions energy: -30.935 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.354 local terms energy: -66.528467 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -13.156 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -387.395406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.395406 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.001 local terms energy: -125.768309 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -381.988988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.988988 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.116 local terms energy: -118.706224 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -381.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.987380 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.064 local terms energy: -118.334638 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -352.714357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.714357 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.192 local terms energy: -108.847612 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -332.301532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.301532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.301532 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.126 local terms energy: -107.488774 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -331.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.542253 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.594 local terms energy: -106.364434 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.239 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -335.182125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.182125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182125 (E_RNA) where: Base-Base interactions energy: -232.823 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.628 local terms energy: -101.731307 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -239.540839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.540839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.540839 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -62.628 Base-Backbone interact. energy: -0.277 local terms energy: -88.255668 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.779 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -107.375410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.375410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.375410 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -38.680 Base-Backbone interact. energy: 0.699 local terms energy: -69.394531 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -106.369197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.369197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.369197 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -29.527 Base-Backbone interact. energy: 0.176 local terms energy: -61.133675 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -11.490 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -392.743367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.743367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743367 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -124.294 Base-Backbone interact. energy: -0.008 local terms energy: -118.521841 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -387.423324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.423324 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.780 local terms energy: -123.032934 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -372.553338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.553338 (E_RNA) where: Base-Base interactions energy: -250.521 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.129 local terms energy: -121.902655 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -342.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063187 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.121 local terms energy: -112.058978 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -352.438705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.438705 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -108.801 Base-Backbone interact. energy: -0.006 local terms energy: -112.417918 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.751 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: 361 Temperature: 1.150000 Total energy: -363.428461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.428461 (E_RNA) where: Base-Base interactions energy: -249.820 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.020 local terms energy: -113.588245 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -316.937602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.937602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.937602 (E_RNA) where: Base-Base interactions energy: -217.841 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.655 local terms energy: -98.442369 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -240.954094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.954094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.954094 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -58.136 Base-Backbone interact. energy: 1.213 local terms energy: -96.421964 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -9.995 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -123.529255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.529255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.529255 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -29.795 Base-Backbone interact. energy: -1.178 local terms energy: -75.342584 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.625 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -104.425095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.425095 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -22.134 Base-Backbone interact. energy: -0.652 local terms energy: -71.418003 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: 5.480 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: 362 Temperature: 0.900000 Total energy: -392.148941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.148941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.148941 (E_RNA) where: Base-Base interactions energy: -261.595 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.930 local terms energy: -129.623764 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -384.435185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.435185 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.037 local terms energy: -131.794984 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.246 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -384.975035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975035 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.078 local terms energy: -127.011553 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -344.402248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.402248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402248 (E_RNA) where: Base-Base interactions energy: -236.412 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.294 local terms energy: -107.695840 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -359.345120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345120 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -109.552 Base-Backbone interact. energy: -1.178 local terms energy: -112.394706 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -323.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507295 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.018 local terms energy: -98.362056 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -297.807989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.807989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807989 (E_RNA) where: Base-Base interactions energy: -202.428 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.131 local terms energy: -95.249109 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -262.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.514534 (E_RNA) where: Base-Base interactions energy: -172.220 where: short stacking energy: -76.825 Base-Backbone interact. energy: 0.889 local terms energy: -91.183900 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -113.323519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.323519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.323519 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -37.628 Base-Backbone interact. energy: 0.303 local terms energy: -69.448707 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -107.177007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.177007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177007 (E_RNA) where: Base-Base interactions energy: -36.208 where: short stacking energy: -31.861 Base-Backbone interact. energy: -1.304 local terms energy: -69.664929 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -382.970522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.970522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970522 (E_RNA) where: Base-Base interactions energy: -255.141 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.078 local terms energy: -127.751200 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -380.838885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.838885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.838885 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.006 local terms energy: -123.508202 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -34.910 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -388.177044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177044 (E_RNA) where: Base-Base interactions energy: -265.378 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.001 local terms energy: -122.798005 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -368.532578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.532578 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.012 local terms energy: -112.189076 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -331.200470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.200470 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.086 local terms energy: -103.870040 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -310.747194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.747194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.747194 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.975 local terms energy: -109.084516 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -26.308 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -334.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.264153 (E_RNA) where: Base-Base interactions energy: -231.950 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.725 local terms energy: -101.589042 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -264.990514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990514 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.663 local terms energy: -90.648094 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -151.364401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.364401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.364401 (E_RNA) where: Base-Base interactions energy: -81.862 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.281 local terms energy: -69.221442 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -103.169981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.169981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.169981 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.124 local terms energy: -63.261782 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -397.931816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.931816 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.731 local terms energy: -131.757770 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -383.214759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.214759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.214759 (E_RNA) where: Base-Base interactions energy: -261.902 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.125 local terms energy: -121.187755 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -385.194957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194957 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.595 local terms energy: -119.030477 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -357.505719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.505719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.505719 (E_RNA) where: Base-Base interactions energy: -248.001 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.380 local terms energy: -109.124546 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -339.756424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.756424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.756424 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.537 local terms energy: -107.469791 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -290.602404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.602404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.602404 (E_RNA) where: Base-Base interactions energy: -196.478 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.760 local terms energy: -93.364608 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -22.076 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -347.795802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795802 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.136 local terms energy: -108.647665 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -253.313957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.313957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.313957 (E_RNA) where: Base-Base interactions energy: -173.466 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.091 local terms energy: -79.756908 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -125.152505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.152505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.152505 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.964 local terms energy: -54.850103 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -12.386 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -107.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.331052 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.419 local terms energy: -66.724404 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -392.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.725736 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.158 local terms energy: -126.455838 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -382.198168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.198168 (E_RNA) where: Base-Base interactions energy: -261.744 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.242 local terms energy: -120.212657 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -383.598807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598807 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.149 local terms energy: -121.693208 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.137 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -368.345409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.345409 (E_RNA) where: Base-Base interactions energy: -246.212 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.044 local terms energy: -122.089356 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -345.427751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.427751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.427751 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.819 local terms energy: -117.283447 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.133 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -333.414217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.414217 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -95.037 Base-Backbone interact. energy: -0.542 local terms energy: -109.970864 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -305.341454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.341454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341454 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.634 local terms energy: -93.963674 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -275.388909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.388909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.388909 (E_RNA) where: Base-Base interactions energy: -192.764 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.028 local terms energy: -82.596881 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -123.930150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.930150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.930150 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -38.177 Base-Backbone interact. energy: -0.563 local terms energy: -72.509189 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -97.052213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.052213 (E_RNA) where: Base-Base interactions energy: -31.741 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.176 local terms energy: -65.135404 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -386.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.313905 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.346 local terms energy: -120.976759 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.161 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -394.298068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298068 (E_RNA) where: Base-Base interactions energy: -266.549 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.443 local terms energy: -127.305893 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -380.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.213480 (E_RNA) where: Base-Base interactions energy: -263.355 where: short stacking energy: -121.135 Base-Backbone interact. energy: 0.124 local terms energy: -116.982962 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -37.210 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -359.708242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.708242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.708242 (E_RNA) where: Base-Base interactions energy: -239.331 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.832 local terms energy: -119.545281 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -345.291572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.291572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.291572 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.111 local terms energy: -113.459725 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -324.396131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.396131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.396131 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.119 local terms energy: -106.511939 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -303.195268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.195268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.195268 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.638 local terms energy: -92.744093 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -283.670541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.670541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.670541 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.178 local terms energy: -82.870600 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -18.704 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -105.843948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.843948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.843948 (E_RNA) where: Base-Base interactions energy: -38.401 where: short stacking energy: -30.187 Base-Backbone interact. energy: 0.308 local terms energy: -67.750706 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: 8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -103.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.870279 (E_RNA) where: Base-Base interactions energy: -40.346 where: short stacking energy: -39.192 Base-Backbone interact. energy: 0.354 local terms energy: -63.878215 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -396.757079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.757079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.757079 (E_RNA) where: Base-Base interactions energy: -272.900 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.076 local terms energy: -123.780994 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -384.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791806 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.025 local terms energy: -125.783745 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -374.593987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593987 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.020 local terms energy: -121.065316 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.952 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -381.356536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356536 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.604 local terms energy: -121.635533 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -36.330 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: 367 Temperature: 1.100000 Total energy: -376.507621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.507621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.507621 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.166 local terms energy: -112.032711 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -313.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.372427 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.125 local terms energy: -107.568096 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -309.205400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.205400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.205400 (E_RNA) where: Base-Base interactions energy: -206.691 where: short stacking energy: -95.314 Base-Backbone interact. energy: 0.907 local terms energy: -103.420858 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -306.573734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.573734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.573734 (E_RNA) where: Base-Base interactions energy: -213.507 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.100 local terms energy: -92.966328 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -111.769835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.769835 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -27.297 Base-Backbone interact. energy: -1.307 local terms energy: -80.528037 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -105.472048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472048 (E_RNA) where: Base-Base interactions energy: -33.222 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.645 local terms energy: -71.604657 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -398.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.224031 (E_RNA) where: Base-Base interactions energy: -263.316 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.466 local terms energy: -134.442439 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -377.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.623948 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.127 local terms energy: -120.523140 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -32.443 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -385.250624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.250624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250624 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.062 local terms energy: -125.024271 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.066 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -373.172987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.172987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.172987 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -113.619 Base-Backbone interact. energy: 0.044 local terms energy: -120.384018 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.814 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -355.728057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.728057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.728057 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.014 local terms energy: -115.890533 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -314.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.650392 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.848 local terms energy: -101.979059 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -302.381120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.381120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.381120 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.287 local terms energy: -100.752195 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -301.676225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676225 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.885 local terms energy: -101.431831 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -13.881 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: 368 Temperature: 1.300000 Total energy: -127.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.122812 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.426 local terms energy: -73.647033 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -117.221198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.221198 (E_RNA) where: Base-Base interactions energy: -37.603 where: short stacking energy: -37.600 Base-Backbone interact. energy: -0.199 local terms energy: -79.418737 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -395.311183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.311183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311183 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -121.062 Base-Backbone interact. energy: -0.495 local terms energy: -122.203405 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -382.717320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.717320 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -109.424 Base-Backbone interact. energy: -0.058 local terms energy: -123.792176 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.740 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -383.623553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.623553 (E_RNA) where: Base-Base interactions energy: -263.261 where: short stacking energy: -117.897 Base-Backbone interact. energy: -1.133 local terms energy: -119.229204 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -363.573517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.573517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.573517 (E_RNA) where: Base-Base interactions energy: -251.681 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.007 local terms energy: -111.885154 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -362.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411950 (E_RNA) where: Base-Base interactions energy: -254.074 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.096 local terms energy: -108.242393 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -349.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.168344 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -108.016 Base-Backbone interact. energy: 0.001 local terms energy: -105.188241 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -307.808421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.808421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808421 (E_RNA) where: Base-Base interactions energy: -207.928 where: short stacking energy: -85.198 Base-Backbone interact. energy: 1.117 local terms energy: -100.997084 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -27.092 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: 369 Temperature: 1.250000 Total energy: -293.330742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.330742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.330742 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.092 local terms energy: -97.586251 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -27.166 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: 369 Temperature: 1.300000 Total energy: -109.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.401106 (E_RNA) where: Base-Base interactions energy: -30.687 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.322 local terms energy: -78.391557 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -2.000 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -110.393096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.393096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393096 (E_RNA) where: Base-Base interactions energy: -38.638 where: short stacking energy: -35.379 Base-Backbone interact. energy: 0.909 local terms energy: -72.664299 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -393.816812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.816812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816812 (E_RNA) where: Base-Base interactions energy: -267.924 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.186 local terms energy: -125.706803 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.549 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.034685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.034685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.034685 (E_RNA) where: Base-Base interactions energy: -264.764 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.606 local terms energy: -123.665172 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -373.585227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.585227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.585227 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.024 local terms energy: -119.528297 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.371 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: 370 Temperature: 1.050000 Total energy: -369.197148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.197148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.197148 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.619 local terms energy: -119.352214 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.777 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -356.426618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.426618 (E_RNA) where: Base-Base interactions energy: -240.889 where: short stacking energy: -110.645 Base-Backbone interact. energy: -1.239 local terms energy: -114.298820 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -359.930558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.930558 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.033 local terms energy: -108.185408 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -316.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612218 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -87.495 Base-Backbone interact. energy: 0.151 local terms energy: -102.333523 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -23.316 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -289.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.961421 (E_RNA) where: Base-Base interactions energy: -202.100 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.461 local terms energy: -87.399920 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -122.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.694303 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.103 local terms energy: -75.230775 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -9.832 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -105.656843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656843 (E_RNA) where: Base-Base interactions energy: -41.443 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.360 local terms energy: -63.853693 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -7.674 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: 371 Temperature: 0.900000 Total energy: -394.589257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589257 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.175 local terms energy: -131.079271 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -387.036151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036151 (E_RNA) where: Base-Base interactions energy: -260.964 where: short stacking energy: -120.585 Base-Backbone interact. energy: -0.118 local terms energy: -125.954336 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -370.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669667 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.828 local terms energy: -120.027857 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -363.027908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.027908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.027908 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.106 local terms energy: -119.825377 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.876 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -364.355765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.355765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.355765 (E_RNA) where: Base-Base interactions energy: -243.121 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.021 local terms energy: -121.213290 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -33.277 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: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -344.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.091332 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.318 local terms energy: -113.546726 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -322.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.770697 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -91.826 Base-Backbone interact. energy: -0.132 local terms energy: -112.548771 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -30.527 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -303.328305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.328305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328305 (E_RNA) where: Base-Base interactions energy: -200.419 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.059 local terms energy: -102.850803 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -25.156 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -120.757592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757592 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.471 local terms energy: -74.672603 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -16.311 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -105.347244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.347244 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -31.916 Base-Backbone interact. energy: -0.301 local terms energy: -67.582837 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 1.617 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -391.753617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.753617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.753617 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -123.639 Base-Backbone interact. energy: 0.162 local terms energy: -123.202044 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -390.549687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549687 (E_RNA) where: Base-Base interactions energy: -264.872 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.054 local terms energy: -125.622992 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -38.931 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -381.622832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.622832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.622832 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.872 local terms energy: -123.808343 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -382.925770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.925770 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.020 local terms energy: -122.352199 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -357.005023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.005023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005023 (E_RNA) where: Base-Base interactions energy: -244.338 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.162 local terms energy: -112.505560 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -31.064 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -321.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.380552 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.003 local terms energy: -109.092689 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -308.176984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.176984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.176984 (E_RNA) where: Base-Base interactions energy: -212.029 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.489 local terms energy: -95.659763 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -306.279397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.279397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.279397 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -85.758 Base-Backbone interact. energy: -1.151 local terms energy: -94.681654 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -23.174 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -102.222914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.222914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.222914 (E_RNA) where: Base-Base interactions energy: -30.163 where: short stacking energy: -22.757 Base-Backbone interact. energy: -0.725 local terms energy: -71.334644 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -106.703744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.703744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.703744 (E_RNA) where: Base-Base interactions energy: -30.605 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.250 local terms energy: -75.848897 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -399.139593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.139593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.139593 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.364 local terms energy: -122.849266 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -381.049666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049666 (E_RNA) where: Base-Base interactions energy: -258.112 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.020 local terms energy: -122.917812 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -381.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481561 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.077 local terms energy: -125.240986 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -34.032 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -368.953957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.953957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.953957 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -113.333 Base-Backbone interact. energy: 0.159 local terms energy: -114.793246 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -379.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.014578 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.655 local terms energy: -125.833722 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -318.265614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.265614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.265614 (E_RNA) where: Base-Base interactions energy: -208.087 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.807 local terms energy: -109.371934 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -23.841 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -358.645379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.645379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.645379 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.700 local terms energy: -117.001625 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -289.990994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.990994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.990994 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.201 local terms energy: -105.370953 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -114.408072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.408072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.408072 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.497 local terms energy: -75.108909 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: 4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -116.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362338 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.149 local terms energy: -71.733189 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -393.640011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.640011 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.169 local terms energy: -125.235183 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -394.653486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.653486 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -117.103 Base-Backbone interact. energy: 0.191 local terms energy: -123.353690 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -376.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.416999 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.011 local terms energy: -124.051834 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -379.223775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.223775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.223775 (E_RNA) where: Base-Base interactions energy: -251.015 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.206 local terms energy: -128.002894 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.075 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -334.014240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.014240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014240 (E_RNA) where: Base-Base interactions energy: -223.063 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.058 local terms energy: -110.892755 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -353.348639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.348639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.348639 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.381 local terms energy: -120.280073 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.439 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -349.070030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.070030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.070030 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.524 local terms energy: -109.804583 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -282.553697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.553697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553697 (E_RNA) where: Base-Base interactions energy: -185.177 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.790 local terms energy: -96.586513 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -115.773352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.773352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.773352 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -41.727 Base-Backbone interact. energy: -0.336 local terms energy: -73.710886 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -7.962 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -105.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.507498 (E_RNA) where: Base-Base interactions energy: -28.329 where: short stacking energy: -28.329 Base-Backbone interact. energy: -0.222 local terms energy: -76.955686 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -391.722089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.722089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722089 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.001 local terms energy: -122.797288 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -383.785648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.785648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.785648 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -118.024 Base-Backbone interact. energy: -2.103 local terms energy: -127.824266 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -392.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744193 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.002 local terms energy: -126.241409 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -364.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013020 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.481 local terms energy: -111.129447 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -332.742746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.742746 (E_RNA) where: Base-Base interactions energy: -231.858 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.306 local terms energy: -100.579169 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -348.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853713 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.106 local terms energy: -110.492756 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -353.074161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074161 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.051 local terms energy: -108.668589 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -283.424356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.424356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.424356 (E_RNA) where: Base-Base interactions energy: -201.966 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.522 local terms energy: -80.936379 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -119.185231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.185231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.185231 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.428 local terms energy: -71.455907 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -115.738206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.738206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.738206 (E_RNA) where: Base-Base interactions energy: -45.831 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.528 local terms energy: -69.379076 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -13.249 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -385.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.984817 (E_RNA) where: Base-Base interactions energy: -259.799 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.627 local terms energy: -125.558860 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -384.099601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099601 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.012 local terms energy: -119.149449 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -355.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.690221 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -110.252 Base-Backbone interact. energy: -0.023 local terms energy: -110.398313 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -367.366880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.366880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.366880 (E_RNA) where: Base-Base interactions energy: -244.901 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.012 local terms energy: -122.453158 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -347.611058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.611058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611058 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -104.691 Base-Backbone interact. energy: -0.160 local terms energy: -115.984790 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -339.337070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.337070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.337070 (E_RNA) where: Base-Base interactions energy: -225.437 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.039 local terms energy: -113.861773 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -26.849 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -302.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.740759 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.362 local terms energy: -102.197856 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -343.085376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.085376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.085376 (E_RNA) where: Base-Base interactions energy: -237.246 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.020 local terms energy: -105.819433 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.362 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -103.345322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.345322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.345322 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -28.298 Base-Backbone interact. energy: 0.379 local terms energy: -70.831447 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -114.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.003734 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.214 local terms energy: -80.342327 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -383.941022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941022 (E_RNA) where: Base-Base interactions energy: -260.696 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.188 local terms energy: -123.056778 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -383.750122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.750122 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.473 local terms energy: -120.548540 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.832 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -373.565760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.565760 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.643 local terms energy: -117.781121 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -368.870196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.870196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.870196 (E_RNA) where: Base-Base interactions energy: -255.138 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.183 local terms energy: -113.549453 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -373.451082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451082 (E_RNA) where: Base-Base interactions energy: -247.897 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.204 local terms energy: -125.349909 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -325.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.215370 (E_RNA) where: Base-Base interactions energy: -219.276 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.058 local terms energy: -105.881437 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -287.519230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519230 (E_RNA) where: Base-Base interactions energy: -204.198 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.320 local terms energy: -83.001544 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -340.548317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548317 (E_RNA) where: Base-Base interactions energy: -226.074 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.257 local terms energy: -114.217300 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -29.530 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -109.936736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.936736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.936736 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -21.267 Base-Backbone interact. energy: -0.152 local terms energy: -77.372640 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -110.093600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.093600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.093600 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -36.839 Base-Backbone interact. energy: -0.482 local terms energy: -67.119930 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.336 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -381.318368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.318368 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.064 local terms energy: -125.513882 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -387.105666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105666 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -114.815 Base-Backbone interact. energy: -1.075 local terms energy: -118.260611 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.622 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: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -386.284562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284562 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.488 local terms energy: -125.569532 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -372.293687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.293687 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.240 local terms energy: -122.461013 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.790 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: 378 Temperature: 1.100000 Total energy: -369.972241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.972241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.972241 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.204 local terms energy: -122.893156 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -326.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.279079 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -86.648 Base-Backbone interact. energy: -0.166 local terms energy: -103.583064 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -299.722766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.722766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722766 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -92.828 Base-Backbone interact. energy: -1.016 local terms energy: -102.226719 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -302.444662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444662 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.368 local terms energy: -95.946994 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -124.109304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.109304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.109304 (E_RNA) where: Base-Base interactions energy: -43.949 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.143 local terms energy: -80.017445 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -117.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.691499 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.511 local terms energy: -72.542336 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.647 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -390.315724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315724 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.503 local terms energy: -126.944195 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -380.040975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.040975 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.008 local terms energy: -121.504972 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -386.180460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.180460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.180460 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -119.367 Base-Backbone interact. energy: 0.127 local terms energy: -124.217158 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -377.562217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.562217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.562217 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.003 local terms energy: -130.508680 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -348.054153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054153 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.637 local terms energy: -116.713969 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -304.167956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167956 (E_RNA) where: Base-Base interactions energy: -204.157 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.123 local terms energy: -99.887538 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -307.591599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.591599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591599 (E_RNA) where: Base-Base interactions energy: -209.212 where: short stacking energy: -86.157 Base-Backbone interact. energy: 0.074 local terms energy: -98.453304 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -296.381417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.381417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.381417 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.084 local terms energy: -93.307063 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -108.971465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.971465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.971465 (E_RNA) where: Base-Base interactions energy: -30.669 where: short stacking energy: -28.715 Base-Backbone interact. energy: -0.219 local terms energy: -78.083270 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.378232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.378232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.378232 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.253 local terms energy: -70.419141 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -390.025171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025171 (E_RNA) where: Base-Base interactions energy: -261.966 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.721 local terms energy: -127.337753 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -39.344 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -384.805045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.805045 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.349 local terms energy: -132.128965 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -383.505851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505851 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.296 local terms energy: -122.298221 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.458 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -373.950669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.950669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950669 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.334 local terms energy: -120.674159 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -358.690587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.690587 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.006 local terms energy: -116.677964 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -312.373327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.373327 (E_RNA) where: Base-Base interactions energy: -213.882 where: short stacking energy: -92.802 Base-Backbone interact. energy: 0.008 local terms energy: -98.499448 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -286.794266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.794266 (E_RNA) where: Base-Base interactions energy: -194.979 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.671 local terms energy: -91.144306 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -19.973 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -292.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795676 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -76.697 Base-Backbone interact. energy: -1.078 local terms energy: -85.468922 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -114.465240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465240 (E_RNA) where: Base-Base interactions energy: -55.801 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.216 local terms energy: -58.448678 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -105.274475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274475 (E_RNA) where: Base-Base interactions energy: -36.290 where: short stacking energy: -32.004 Base-Backbone interact. energy: -1.150 local terms energy: -67.834837 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -6.686 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.891817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.891817 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.421 local terms energy: -120.285536 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.706 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -377.526218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.526218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.526218 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.010 local terms energy: -125.494818 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -378.553461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.553461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.553461 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.630 local terms energy: -114.894043 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -365.244773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.244773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.244773 (E_RNA) where: Base-Base interactions energy: -246.599 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.596 local terms energy: -118.049550 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -365.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.735892 (E_RNA) where: Base-Base interactions energy: -251.373 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.001 local terms energy: -114.361012 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -301.575212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.575212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.575212 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -91.370 Base-Backbone interact. energy: 0.231 local terms energy: -107.388131 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -296.339086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.339086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.339086 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.726 local terms energy: -103.513877 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -244.242890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.242890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.242890 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.082 local terms energy: -88.826038 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -6.471 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -111.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.216307 (E_RNA) where: Base-Base interactions energy: -54.054 where: short stacking energy: -28.559 Base-Backbone interact. energy: 1.855 local terms energy: -59.017150 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 2.202 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -104.792483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792483 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -35.404 Base-Backbone interact. energy: 0.210 local terms energy: -64.883453 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -391.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893244 (E_RNA) where: Base-Base interactions energy: -262.555 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.565 local terms energy: -128.773614 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.192 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -380.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.395176 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.229 local terms energy: -119.158383 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -382.854383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854383 (E_RNA) where: Base-Base interactions energy: -267.077 where: short stacking energy: -125.608 Base-Backbone interact. energy: 1.203 local terms energy: -116.980191 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -367.115187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115187 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.002 local terms energy: -113.368085 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -369.332584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.332584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.332584 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -111.746 Base-Backbone interact. energy: 0.019 local terms energy: -124.336914 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -307.490486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490486 (E_RNA) where: Base-Base interactions energy: -195.010 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.218 local terms energy: -112.262222 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -323.983985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.983985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.983985 (E_RNA) where: Base-Base interactions energy: -224.713 where: short stacking energy: -95.170 Base-Backbone interact. energy: 0.231 local terms energy: -99.502259 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -27.690 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -245.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.877394 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -69.282 Base-Backbone interact. energy: 2.380 local terms energy: -82.259964 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.814 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -111.882440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.882440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.882440 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.223 local terms energy: -71.118152 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -111.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022091 (E_RNA) where: Base-Base interactions energy: -42.472 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.230 local terms energy: -68.320008 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -402.723586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.723586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723586 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.005 local terms energy: -131.972291 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -387.029780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029780 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.517 local terms energy: -127.632313 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -379.343894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.343894 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.490 local terms energy: -119.637879 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -378.117936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.117936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117936 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.255 local terms energy: -118.645161 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -361.115368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.115368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115368 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.026 local terms energy: -112.536366 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -327.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484863 (E_RNA) where: Base-Base interactions energy: -229.430 where: short stacking energy: -93.126 Base-Backbone interact. energy: 0.345 local terms energy: -98.399492 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -307.504273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.504273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.504273 (E_RNA) where: Base-Base interactions energy: -205.397 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.478 local terms energy: -101.629202 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -13.157 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -259.848636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.848636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.848636 (E_RNA) where: Base-Base interactions energy: -171.307 where: short stacking energy: -70.137 Base-Backbone interact. energy: -0.060 local terms energy: -88.482114 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -129.828558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.828558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.828558 (E_RNA) where: Base-Base interactions energy: -63.651 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.312 local terms energy: -65.865738 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -3.000 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -100.222748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.222748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.222748 (E_RNA) where: Base-Base interactions energy: -42.212 where: short stacking energy: -38.266 Base-Backbone interact. energy: -1.138 local terms energy: -56.872219 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: 5.144 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -392.044523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044523 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.012 local terms energy: -125.367533 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -381.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.687814 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.464 local terms energy: -123.893755 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -373.297914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.297914 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.696 local terms energy: -118.044926 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.216 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -370.768778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.768778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.768778 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.414 local terms energy: -108.772140 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -33.127 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -358.216882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.216882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.216882 (E_RNA) where: Base-Base interactions energy: -234.408 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.025 local terms energy: -123.783723 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.087 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: 384 Temperature: 1.150000 Total energy: -318.225952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.225952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.225952 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -90.204 Base-Backbone interact. energy: -1.582 local terms energy: -109.234975 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -30.768 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -308.136124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.136124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.136124 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -91.382 Base-Backbone interact. energy: 0.723 local terms energy: -106.312031 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -24.390 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -253.104814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.104814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.104814 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.041 local terms energy: -81.781440 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -112.825571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.825571 (E_RNA) where: Base-Base interactions energy: -34.413 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.174 local terms energy: -78.237712 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -8.333 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -103.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.882308 (E_RNA) where: Base-Base interactions energy: -34.910 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.190 local terms energy: -68.782676 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -394.674337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.674337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.674337 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.325 local terms energy: -128.044445 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -391.065555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.065555 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.002 local terms energy: -132.131010 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -375.417945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.417945 (E_RNA) where: Base-Base interactions energy: -250.390 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.011 local terms energy: -125.017145 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -364.529541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.529541 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.600 local terms energy: -119.954807 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -352.777155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.777155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.777155 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.063 local terms energy: -119.583556 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -343.455770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.455770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455770 (E_RNA) where: Base-Base interactions energy: -231.895 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.093 local terms energy: -111.467457 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -31.568 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -307.240435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.240435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.240435 (E_RNA) where: Base-Base interactions energy: -206.518 where: short stacking energy: -79.404 Base-Backbone interact. energy: 0.262 local terms energy: -100.984801 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -256.896280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.896280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.896280 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.065 local terms energy: -91.303848 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -106.777907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.777907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.777907 (E_RNA) where: Base-Base interactions energy: -41.462 where: short stacking energy: -37.561 Base-Backbone interact. energy: 2.516 local terms energy: -67.831627 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -112.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.986745 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -29.714 Base-Backbone interact. energy: -0.104 local terms energy: -70.548499 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -13.858 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -398.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.649919 (E_RNA) where: Base-Base interactions energy: -268.565 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.022 local terms energy: -130.063252 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -395.339056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.339056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339056 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.263 local terms energy: -133.576308 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -36.136 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -382.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.356891 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -114.805 Base-Backbone interact. energy: -2.142 local terms energy: -120.892233 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -368.299102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299102 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.642 local terms energy: -114.371026 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -20.531 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -367.118135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.118135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118135 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.313 local terms energy: -121.490924 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -363.081976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.081976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.081976 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.022 local terms energy: -121.846867 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -318.666167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.666167 (E_RNA) where: Base-Base interactions energy: -216.092 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.385 local terms energy: -102.188882 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.001 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -283.393704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.393704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.393704 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.248 local terms energy: -95.852058 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -115.669074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.669074 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -37.664 Base-Backbone interact. energy: -0.554 local terms energy: -71.735584 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -107.225529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.225529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.225529 (E_RNA) where: Base-Base interactions energy: -44.336 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.415 local terms energy: -62.473740 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: 1.050 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -396.813505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813505 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.578 local terms energy: -133.964311 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -373.917065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.917065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.917065 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.294 local terms energy: -123.561688 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -385.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.171376 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.001 local terms energy: -117.147234 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -374.300118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300118 (E_RNA) where: Base-Base interactions energy: -253.746 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.198 local terms energy: -120.356612 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.259 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: 387 Temperature: 1.100000 Total energy: -365.886855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886855 (E_RNA) where: Base-Base interactions energy: -242.773 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.005 local terms energy: -123.108129 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -348.532529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.532529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.532529 (E_RNA) where: Base-Base interactions energy: -233.356 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.222 local terms energy: -114.954964 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -315.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119348 (E_RNA) where: Base-Base interactions energy: -217.360 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.133 local terms energy: -97.626360 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -293.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.630812 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.674 local terms energy: -107.944006 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -23.365 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: 387 Temperature: 1.300000 Total energy: -116.797671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.797671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.797671 (E_RNA) where: Base-Base interactions energy: -52.793 where: short stacking energy: -47.890 Base-Backbone interact. energy: -2.366 local terms energy: -61.638012 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -106.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.796656 (E_RNA) where: Base-Base interactions energy: -42.331 where: short stacking energy: -32.343 Base-Backbone interact. energy: 0.242 local terms energy: -64.708107 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -391.854687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854687 (E_RNA) where: Base-Base interactions energy: -272.329 where: short stacking energy: -122.268 Base-Backbone interact. energy: -1.733 local terms energy: -117.792883 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -384.832117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.832117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832117 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.008 local terms energy: -119.047212 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -398.397275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.397275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.397275 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.233 local terms energy: -128.666869 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.021 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -362.674679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674679 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.411 local terms energy: -115.520694 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -350.874927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.874927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.874927 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.129 local terms energy: -117.070069 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -31.003 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -361.365185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.365185 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.043 local terms energy: -113.852721 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -312.360911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.360911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.360911 (E_RNA) where: Base-Base interactions energy: -209.858 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.692 local terms energy: -101.811158 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -267.882939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.882939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882939 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -79.153 Base-Backbone interact. energy: -0.507 local terms energy: -69.352254 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -15.336 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -108.405480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.405480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.405480 (E_RNA) where: Base-Base interactions energy: -42.657 where: short stacking energy: -28.602 Base-Backbone interact. energy: 1.884 local terms energy: -67.632488 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -111.694735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.694735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.694735 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -44.956 Base-Backbone interact. energy: -0.256 local terms energy: -64.875027 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.777826 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.013 local terms energy: -117.454550 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -394.332624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.332624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.332624 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.418 local terms energy: -125.962552 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -377.199597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199597 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.650 local terms energy: -123.593771 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.012 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -370.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071647 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.013 local terms energy: -107.654866 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -350.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.218326 (E_RNA) where: Base-Base interactions energy: -234.613 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.655 local terms energy: -114.950452 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -361.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393213 (E_RNA) where: Base-Base interactions energy: -247.435 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.105 local terms energy: -113.852960 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -295.074953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.074953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.074953 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.107 local terms energy: -97.701826 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -273.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.237520 (E_RNA) where: Base-Base interactions energy: -176.645 where: short stacking energy: -86.588 Base-Backbone interact. energy: -0.639 local terms energy: -95.953562 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -21.109 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -118.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.944747 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -40.039 Base-Backbone interact. energy: 0.176 local terms energy: -64.374072 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -105.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.125009 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -28.344 Base-Backbone interact. energy: 0.352 local terms energy: -71.068728 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.629 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -394.298960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298960 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.022 local terms energy: -133.579232 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.798 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -384.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.961814 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.311 local terms energy: -116.928808 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -365.036619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036619 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.016 local terms energy: -117.458754 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -380.168595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.168595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168595 (E_RNA) where: Base-Base interactions energy: -266.639 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.402 local terms energy: -113.128013 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -356.000068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000068 (E_RNA) where: Base-Base interactions energy: -243.398 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.004 local terms energy: -112.597971 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -343.347355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.347355 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.049 local terms energy: -115.356334 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -308.776342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.776342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776342 (E_RNA) where: Base-Base interactions energy: -204.324 where: short stacking energy: -83.752 Base-Backbone interact. energy: -0.216 local terms energy: -104.236623 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -308.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241199 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.782 local terms energy: -101.134667 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -113.337701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337701 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -37.471 Base-Backbone interact. energy: -1.225 local terms energy: -51.865123 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -117.101902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.101902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.101902 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.055 local terms energy: -70.997738 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -390.313222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313222 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -125.120 Base-Backbone interact. energy: 0.274 local terms energy: -124.867617 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -389.362655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.362655 (E_RNA) where: Base-Base interactions energy: -265.618 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.006 local terms energy: -123.738932 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -38.794 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: 391 Temperature: 1.000000 Total energy: -378.605735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.605735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.605735 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -124.851 Base-Backbone interact. energy: 1.533 local terms energy: -119.727273 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -369.360275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360275 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -112.258 Base-Backbone interact. energy: -1.052 local terms energy: -117.379547 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -378.872634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.872634 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.000 local terms energy: -118.033003 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -358.342707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.342707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.342707 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -112.681 Base-Backbone interact. energy: -1.377 local terms energy: -109.184961 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -304.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.315838 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.134 local terms energy: -96.134444 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -22.593 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -287.808315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.808315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808315 (E_RNA) where: Base-Base interactions energy: -187.048 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.291 local terms energy: -100.469158 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -122.201535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.201535 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.305 local terms energy: -70.647880 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -109.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.473461 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -30.430 Base-Backbone interact. energy: -0.501 local terms energy: -59.420786 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.748459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.748459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.748459 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.302 local terms energy: -126.152601 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.419 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -386.759376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.759376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759376 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.399 local terms energy: -119.812744 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -382.277442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.277442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.277442 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.000 local terms energy: -118.416355 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215798 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.431 local terms energy: -120.171158 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.705 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -358.440129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.440129 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.154 local terms energy: -107.174558 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.399 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -357.311974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.311974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311974 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.807 local terms energy: -117.833927 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -296.383760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.383760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.383760 (E_RNA) where: Base-Base interactions energy: -197.305 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.174 local terms energy: -98.904026 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -279.275079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.275079 (E_RNA) where: Base-Base interactions energy: -182.673 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.416 local terms energy: -96.186670 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -116.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.846013 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -39.251 Base-Backbone interact. energy: -0.416 local terms energy: -77.179280 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -117.012361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.012361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.012361 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -33.241 Base-Backbone interact. energy: 1.597 local terms energy: -72.556315 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -5.164 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -395.261561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.261561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261561 (E_RNA) where: Base-Base interactions energy: -267.460 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.636 local terms energy: -127.165401 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.235 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: 393 Temperature: 0.950000 Total energy: -389.902770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902770 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.462 local terms energy: -129.212897 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -375.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.481453 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.423 local terms energy: -116.874605 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -15.526 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -369.254113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.254113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254113 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.071 local terms energy: -123.936800 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -355.772027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.772027 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -103.377 Base-Backbone interact. energy: -0.485 local terms energy: -113.088582 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -365.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.750972 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.624 local terms energy: -114.154626 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -35.186 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -307.492494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.492494 (E_RNA) where: Base-Base interactions energy: -193.941 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.583 local terms energy: -112.968548 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.749 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -287.386158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.386158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.386158 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.402 local terms energy: -93.503815 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -121.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.099208 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.110 local terms energy: -67.688788 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.439829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439829 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.866 local terms energy: -61.923025 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: 2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -393.747123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.747123 (E_RNA) where: Base-Base interactions energy: -269.089 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.574 local terms energy: -124.083999 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -383.608041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.608041 (E_RNA) where: Base-Base interactions energy: -259.522 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.231 local terms energy: -123.855570 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -382.161714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161714 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.933 local terms energy: -118.529016 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -366.585551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.585551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585551 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.522 local terms energy: -118.768067 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -358.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.009783 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.043 local terms energy: -120.367485 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -350.295747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295747 (E_RNA) where: Base-Base interactions energy: -239.986 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.304 local terms energy: -110.005389 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -31.162 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -292.665188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.665188 (E_RNA) where: Base-Base interactions energy: -191.620 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.285 local terms energy: -100.760010 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -26.157 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -281.802660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.802660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.802660 (E_RNA) where: Base-Base interactions energy: -197.881 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.155 local terms energy: -83.766084 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -132.191521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.191521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.191521 (E_RNA) where: Base-Base interactions energy: -52.537 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.185 local terms energy: -79.469626 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -108.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.669048 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -32.392 Base-Backbone interact. energy: 2.232 local terms energy: -73.682896 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -395.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045455 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -123.358 Base-Backbone interact. energy: -0.546 local terms energy: -125.135855 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -382.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498729 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.583 local terms energy: -121.872680 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -381.204100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.204100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.204100 (E_RNA) where: Base-Base interactions energy: -252.761 where: short stacking energy: -113.585 Base-Backbone interact. energy: -1.199 local terms energy: -127.244667 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.996 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -375.462586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.462586 (E_RNA) where: Base-Base interactions energy: -254.661 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.020 local terms energy: -120.782210 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -360.658135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.658135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.658135 (E_RNA) where: Base-Base interactions energy: -244.143 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.329 local terms energy: -116.186545 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -368.807413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.807413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.807413 (E_RNA) where: Base-Base interactions energy: -244.205 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.018 local terms energy: -124.584145 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -283.289488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.289488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.289488 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.113 local terms energy: -104.086811 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -305.592706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.592706 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.154 local terms energy: -102.055628 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -131.975424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.975424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.975424 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.219 local terms energy: -75.885040 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -13.454 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -106.432918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.432918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432918 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.386 local terms energy: -69.048747 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -385.730588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.730588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730588 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.011 local terms energy: -123.890781 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -383.290125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.290125 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.177 local terms energy: -122.766848 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -32.482 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -375.685012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685012 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -111.753 Base-Backbone interact. energy: -1.088 local terms energy: -123.271191 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -370.410313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.410313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.410313 (E_RNA) where: Base-Base interactions energy: -252.209 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.012 local terms energy: -118.188914 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -361.844819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.844819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.844819 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.501 local terms energy: -116.002004 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -33.745 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -359.592544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.592544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.592544 (E_RNA) where: Base-Base interactions energy: -250.653 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.568 local terms energy: -108.371565 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -275.865114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865114 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.150 local terms energy: -96.835472 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -253.783113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.783113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.783113 (E_RNA) where: Base-Base interactions energy: -168.036 where: short stacking energy: -62.151 Base-Backbone interact. energy: 1.814 local terms energy: -87.561957 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -117.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309140 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -37.527 Base-Backbone interact. energy: 2.347 local terms energy: -77.209483 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.158021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.158021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.158021 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.343 local terms energy: -72.765511 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -0.111 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -391.320895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320895 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.748 local terms energy: -128.495084 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -377.569137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.569137 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.030 local terms energy: -120.213464 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.832 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -377.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.107855 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.596 local terms energy: -122.158872 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.027 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -376.920431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.920431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.920431 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.037 local terms energy: -117.029872 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -361.160448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.160448 (E_RNA) where: Base-Base interactions energy: -253.690 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.119 local terms energy: -107.351248 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -32.687 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -277.903072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.903072 (E_RNA) where: Base-Base interactions energy: -184.151 where: short stacking energy: -80.461 Base-Backbone interact. energy: 0.662 local terms energy: -94.413678 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.018 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -347.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.161966 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -100.074 Base-Backbone interact. energy: 2.326 local terms energy: -114.895377 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -216.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.939164 (E_RNA) where: Base-Base interactions energy: -129.346 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.443 local terms energy: -87.150510 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -118.803059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.803059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803059 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -39.960 Base-Backbone interact. energy: 0.393 local terms energy: -74.580208 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -110.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.383801 (E_RNA) where: Base-Base interactions energy: -35.128 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.952 local terms energy: -74.303363 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -2.843 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -386.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.297744 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.041 local terms energy: -120.180969 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -392.671565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.671565 (E_RNA) where: Base-Base interactions energy: -271.631 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.018 local terms energy: -121.022739 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -379.126758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126758 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.007 local terms energy: -122.542797 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -371.624529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.624529 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -105.928 Base-Backbone interact. energy: -0.096 local terms energy: -120.637717 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.277 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -368.639612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.639612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.639612 (E_RNA) where: Base-Base interactions energy: -247.898 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.316 local terms energy: -120.425104 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -18.357 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -313.843769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.843769 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.339 local terms energy: -109.103523 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -27.655 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -355.078703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078703 (E_RNA) where: Base-Base interactions energy: -238.681 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.025 local terms energy: -116.373284 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -227.316891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.316891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.316891 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -70.956 Base-Backbone interact. energy: -1.038 local terms energy: -92.768888 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -17.402 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -120.068228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.068228 (E_RNA) where: Base-Base interactions energy: -46.236 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.210 local terms energy: -73.621892 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.869724 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.428 local terms energy: -70.420243 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -395.072158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072158 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.072 local terms energy: -133.764428 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -383.228411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228411 (E_RNA) where: Base-Base interactions energy: -263.360 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.003 local terms energy: -119.865657 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.468 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -377.036205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.036205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036205 (E_RNA) where: Base-Base interactions energy: -252.215 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.164 local terms energy: -124.656965 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -367.509437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509437 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.038 local terms energy: -122.793653 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.299 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -372.848695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.848695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.848695 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -109.433 Base-Backbone interact. energy: 0.000 local terms energy: -120.820641 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.353 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -358.741104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.741104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.741104 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.044 local terms energy: -103.495224 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -285.342327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.342327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.342327 (E_RNA) where: Base-Base interactions energy: -186.895 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.036 local terms energy: -98.411748 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -228.907043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.907043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.907043 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.432 local terms energy: -88.103477 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -123.554991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.554991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.554991 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -39.753 Base-Backbone interact. energy: -0.165 local terms energy: -76.074157 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -123.601440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.601440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.601440 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.441 local terms energy: -81.370204 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -393.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.508581 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -123.532 Base-Backbone interact. energy: 0.042 local terms energy: -134.371686 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -387.895506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.895506 (E_RNA) where: Base-Base interactions energy: -257.648 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.128 local terms energy: -130.120194 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -372.425214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.425214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.425214 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.002 local terms energy: -118.160812 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -378.510718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.510718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510718 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.001 local terms energy: -118.219421 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -20.179 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -359.364655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364655 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -102.722 Base-Backbone interact. energy: 0.090 local terms energy: -109.960789 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -358.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.447016 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.004 local terms energy: -114.032259 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -306.648159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.648159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648159 (E_RNA) where: Base-Base interactions energy: -204.798 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.136 local terms energy: -101.713917 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -207.871279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.871279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.871279 (E_RNA) where: Base-Base interactions energy: -138.077 where: short stacking energy: -58.554 Base-Backbone interact. energy: 0.102 local terms energy: -69.895646 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -116.235182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.235182 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.885 local terms energy: -65.892762 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -107.039307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.039307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.039307 (E_RNA) where: Base-Base interactions energy: -41.737 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.171 local terms energy: -65.131296 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -395.079472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.079472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079472 (E_RNA) where: Base-Base interactions energy: -275.957 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.016 local terms energy: -119.106372 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -389.286380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.286380 (E_RNA) where: Base-Base interactions energy: -264.733 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.300 local terms energy: -124.253492 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -375.381312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.381312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381312 (E_RNA) where: Base-Base interactions energy: -252.336 where: short stacking energy: -113.559 Base-Backbone interact. energy: -0.002 local terms energy: -123.043671 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -374.304285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304285 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.006 local terms energy: -119.880153 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -13.838 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -369.166885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166885 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.360 local terms energy: -116.325134 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -358.410132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.410132 (E_RNA) where: Base-Base interactions energy: -250.515 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.338 local terms energy: -107.556412 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -320.998784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.998784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998784 (E_RNA) where: Base-Base interactions energy: -213.663 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.789 local terms energy: -106.547665 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.088 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -206.237758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.237758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.237758 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.976 local terms energy: -80.331510 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -110.827697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.827697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.827697 (E_RNA) where: Base-Base interactions energy: -37.397 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.484 local terms energy: -72.946856 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -105.058773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.058773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058773 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -30.488 Base-Backbone interact. energy: -0.947 local terms energy: -64.756647 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -390.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.152132 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.075 local terms energy: -125.694284 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -376.815109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815109 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.016 local terms energy: -122.091127 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.042 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -381.906180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906180 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.592 local terms energy: -121.144479 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -368.515780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.515780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515780 (E_RNA) where: Base-Base interactions energy: -244.702 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.015 local terms energy: -123.799031 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -353.823621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.823621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.823621 (E_RNA) where: Base-Base interactions energy: -235.124 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.985 local terms energy: -117.714659 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -374.062196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.062196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062196 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.792 local terms energy: -118.569053 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -320.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.693457 (E_RNA) where: Base-Base interactions energy: -217.892 where: short stacking energy: -94.104 Base-Backbone interact. energy: -1.048 local terms energy: -101.753316 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.581 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -203.283948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.283948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.283948 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.389 local terms energy: -83.623041 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -108.522220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522220 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.178 local terms energy: -71.124056 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.651310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.651310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.651310 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -30.208 Base-Backbone interact. energy: 0.161 local terms energy: -67.816380 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: 5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -393.541631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.541631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541631 (E_RNA) where: Base-Base interactions energy: -274.175 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.752 local terms energy: -118.614396 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -387.111040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111040 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.050 local terms energy: -125.988246 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -380.941641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.941641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.941641 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.326 local terms energy: -119.969175 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -367.817060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.817060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.817060 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.615 local terms energy: -120.278295 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -360.483100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.483100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.483100 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -109.646 Base-Backbone interact. energy: 0.105 local terms energy: -109.886010 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -363.917355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.917355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.917355 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -104.211 Base-Backbone interact. energy: -0.323 local terms energy: -115.824782 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -310.557694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.557694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.557694 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.095 local terms energy: -100.488884 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.514 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: 403 Temperature: 1.250000 Total energy: -200.226857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.226857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.226857 (E_RNA) where: Base-Base interactions energy: -124.716 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.474 local terms energy: -75.037033 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -117.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.085434 (E_RNA) where: Base-Base interactions energy: -49.725 where: short stacking energy: -42.373 Base-Backbone interact. energy: 0.307 local terms energy: -67.668325 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -103.140578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140578 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -30.012 Base-Backbone interact. energy: 0.202 local terms energy: -67.743749 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -390.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320043 (E_RNA) where: Base-Base interactions energy: -264.432 where: short stacking energy: -114.505 Base-Backbone interact. energy: -1.366 local terms energy: -124.521574 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -392.230640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230640 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.004 local terms energy: -126.227608 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -375.395090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395090 (E_RNA) where: Base-Base interactions energy: -252.400 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.170 local terms energy: -122.824999 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -366.546415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.546415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.546415 (E_RNA) where: Base-Base interactions energy: -251.993 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.487 local terms energy: -114.066552 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -351.412211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412211 (E_RNA) where: Base-Base interactions energy: -245.738 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.032 local terms energy: -105.642394 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -356.443654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.443654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443654 (E_RNA) where: Base-Base interactions energy: -235.558 where: short stacking energy: -105.555 Base-Backbone interact. energy: 2.996 local terms energy: -123.882531 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.872 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: 404 Temperature: 1.200000 Total energy: -300.891211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.891211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891211 (E_RNA) where: Base-Base interactions energy: -198.113 where: short stacking energy: -92.004 Base-Backbone interact. energy: -1.729 local terms energy: -101.049945 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -223.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.907538 (E_RNA) where: Base-Base interactions energy: -140.261 where: short stacking energy: -60.058 Base-Backbone interact. energy: -0.306 local terms energy: -83.340631 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -110.404754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.404754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.404754 (E_RNA) where: Base-Base interactions energy: -46.346 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.475 local terms energy: -63.583010 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -123.170236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170236 (E_RNA) where: Base-Base interactions energy: -51.371 where: short stacking energy: -36.598 Base-Backbone interact. energy: 0.967 local terms energy: -72.766685 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -389.000809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.000809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.000809 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.788 local terms energy: -125.000858 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -381.779257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779257 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.258 local terms energy: -111.750239 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -383.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800347 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.002 local terms energy: -121.186055 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -370.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855444 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.989 local terms energy: -123.359837 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -371.767659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.767659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.767659 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.061 local terms energy: -112.002804 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -356.198610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.198610 (E_RNA) where: Base-Base interactions energy: -250.575 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.432 local terms energy: -105.191444 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -285.608296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.608296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.608296 (E_RNA) where: Base-Base interactions energy: -197.654 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.321 local terms energy: -87.633243 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -214.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065891 (E_RNA) where: Base-Base interactions energy: -128.595 where: short stacking energy: -58.552 Base-Backbone interact. energy: -1.178 local terms energy: -84.292675 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -118.503103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.503103 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -23.634 Base-Backbone interact. energy: -0.735 local terms energy: -75.755454 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: 3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -122.947142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.947142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.947142 (E_RNA) where: Base-Base interactions energy: -52.109 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.158 local terms energy: -70.680346 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -390.005906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.005906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.005906 (E_RNA) where: Base-Base interactions energy: -262.003 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.080 local terms energy: -127.923109 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.919 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: 406 Temperature: 0.950000 Total energy: -380.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.576803 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.029 local terms energy: -124.110595 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -374.727370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.727370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.727370 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.004 local terms energy: -115.514986 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -370.388702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.388702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.388702 (E_RNA) where: Base-Base interactions energy: -249.577 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.210 local terms energy: -120.601606 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -355.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.371893 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.502 local terms energy: -107.566045 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -358.997253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.997253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997253 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.750 local terms energy: -105.520656 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -32.213 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -289.314103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.314103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.314103 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -94.462 Base-Backbone interact. energy: -0.013 local terms energy: -96.340650 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -23.954 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -219.264533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.264533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264533 (E_RNA) where: Base-Base interactions energy: -133.735 where: short stacking energy: -73.212 Base-Backbone interact. energy: 1.535 local terms energy: -87.064915 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -119.940950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.940950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.940950 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -34.485 Base-Backbone interact. energy: -1.084 local terms energy: -80.609611 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -127.193541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.193541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.193541 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -42.930 Base-Backbone interact. energy: -0.893 local terms energy: -75.963972 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -5.703 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -394.428718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.428718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428718 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.001 local terms energy: -130.801008 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -379.923229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923229 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.725 local terms energy: -116.723375 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -368.809920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.809920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.809920 (E_RNA) where: Base-Base interactions energy: -255.299 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.589 local terms energy: -112.921789 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.180 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -361.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.484872 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.004 local terms energy: -113.761037 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -366.651522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651522 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.160 local terms energy: -118.079812 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -340.971816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971816 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.004 local terms energy: -98.035634 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -266.011284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.011284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011284 (E_RNA) where: Base-Base interactions energy: -169.973 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.590 local terms energy: -95.447870 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -230.272848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.272848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272848 (E_RNA) where: Base-Base interactions energy: -133.916 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.195 local terms energy: -96.161955 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -16.223 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -119.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040862 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.424 local terms energy: -72.421480 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -4.387 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -111.328313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.328313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.328313 (E_RNA) where: Base-Base interactions energy: -40.585 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.966 local terms energy: -69.776888 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -6.801 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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -394.908572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.908572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908572 (E_RNA) where: Base-Base interactions energy: -265.712 where: short stacking energy: -121.509 Base-Backbone interact. energy: 0.073 local terms energy: -129.269295 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.999 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -387.516435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.516435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516435 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -118.276 Base-Backbone interact. energy: 0.243 local terms energy: -131.097114 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.290 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: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -379.003952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.003952 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -115.542 Base-Backbone interact. energy: -1.075 local terms energy: -123.966531 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -373.779580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.779580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.779580 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.553 local terms energy: -116.811536 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -361.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.242278 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.414 local terms energy: -119.591230 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -304.947838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.947838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.947838 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.403 local terms energy: -106.946093 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -235.468066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.468066 (E_RNA) where: Base-Base interactions energy: -138.249 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.217 local terms energy: -97.001693 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -18.748 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: 408 Temperature: 1.250000 Total energy: -264.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.298943 (E_RNA) where: Base-Base interactions energy: -175.567 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.005 local terms energy: -88.726629 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -21.694 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: 408 Temperature: 1.300000 Total energy: -113.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.296126 (E_RNA) where: Base-Base interactions energy: -36.088 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.307 local terms energy: -76.901467 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -122.979315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979315 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -43.537 Base-Backbone interact. energy: -1.204 local terms energy: -68.329523 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -396.497743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.497743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.497743 (E_RNA) where: Base-Base interactions energy: -278.326 where: short stacking energy: -124.490 Base-Backbone interact. energy: 0.633 local terms energy: -118.804658 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -380.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561443 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.138 local terms energy: -127.538842 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -369.134930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.134930 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.693 local terms energy: -114.139085 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -362.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.324456 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -104.103 Base-Backbone interact. energy: -1.120 local terms energy: -110.250954 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -364.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149687 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -117.356 Base-Backbone interact. energy: 1.613 local terms energy: -113.547036 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -316.809388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.809388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.809388 (E_RNA) where: Base-Base interactions energy: -212.651 where: short stacking energy: -86.947 Base-Backbone interact. energy: 0.195 local terms energy: -104.353996 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -248.470001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.470001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.470001 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -81.998 Base-Backbone interact. energy: 1.539 local terms energy: -81.438274 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -17.970 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -251.329180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329180 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.857 local terms energy: -89.343716 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -115.049078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.049078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.049078 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.219 local terms energy: -65.464032 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938864 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -23.253 Base-Backbone interact. energy: -0.109 local terms energy: -74.309752 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -390.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635558 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -120.168 Base-Backbone interact. energy: -2.223 local terms energy: -125.065438 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -387.989615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.989615 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.086 local terms energy: -124.466659 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -381.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.461852 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.012 local terms energy: -122.128476 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.823 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -368.279832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.279832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.279832 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.026 local terms energy: -110.445908 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -367.363467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.363467 (E_RNA) where: Base-Base interactions energy: -240.968 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.544 local terms energy: -125.851472 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.461 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -316.221148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.221148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221148 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.365 local terms energy: -109.507062 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -265.491709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.491709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.491709 (E_RNA) where: Base-Base interactions energy: -173.637 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.915 local terms energy: -90.939866 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -214.892447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.892447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.892447 (E_RNA) where: Base-Base interactions energy: -137.907 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.827 local terms energy: -76.158355 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -125.528987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528987 (E_RNA) where: Base-Base interactions energy: -44.667 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.125 local terms energy: -80.737080 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -108.758554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758554 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -27.987 Base-Backbone interact. energy: 0.333 local terms energy: -68.671772 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 3.990 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -392.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575171 (E_RNA) where: Base-Base interactions energy: -269.306 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.601 local terms energy: -122.668249 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -384.770202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.770202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.770202 (E_RNA) where: Base-Base interactions energy: -263.655 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.001 local terms energy: -121.114235 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -383.247479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247479 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.617 local terms energy: -130.423366 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -354.025539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.025539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.025539 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -102.806 Base-Backbone interact. energy: 0.051 local terms energy: -109.673113 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -31.430 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: 411 Temperature: 1.100000 Total energy: -372.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.005415 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.787 local terms energy: -117.717984 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -308.009186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009186 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -98.658 Base-Backbone interact. energy: 0.898 local terms energy: -96.881361 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -28.136 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -271.239418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.239418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.239418 (E_RNA) where: Base-Base interactions energy: -181.707 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.449 local terms energy: -89.083650 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -17.277 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -212.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121535 (E_RNA) where: Base-Base interactions energy: -130.268 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.582 local terms energy: -81.271709 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -6.173 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: 411 Temperature: 1.300000 Total energy: -116.051293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051293 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -39.268 Base-Backbone interact. energy: 0.716 local terms energy: -67.401180 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -2.164 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -117.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.139129 (E_RNA) where: Base-Base interactions energy: -46.032 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.795 local terms energy: -70.311698 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -394.460865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.460865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.460865 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -115.533 Base-Backbone interact. energy: 0.047 local terms energy: -124.164788 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -374.764143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.764143 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -117.395 Base-Backbone interact. energy: 0.095 local terms energy: -124.321041 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -390.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292080 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.002 local terms energy: -127.432539 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -381.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.228492 (E_RNA) where: Base-Base interactions energy: -260.911 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.057 local terms energy: -120.260215 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -369.393333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.393333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.393333 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.038 local terms energy: -122.157690 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.113 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -310.111298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.111298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.111298 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.461 local terms energy: -94.896841 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -27.776 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -274.535351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.535351 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -84.040 Base-Backbone interact. energy: -1.038 local terms energy: -100.857862 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -289.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.036806 (E_RNA) where: Base-Base interactions energy: -202.137 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.915 local terms energy: -85.984320 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -24.128 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -124.930937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.930937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.930937 (E_RNA) where: Base-Base interactions energy: -52.743 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.144 local terms energy: -72.043829 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -8.565 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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -115.298843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.298843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.298843 (E_RNA) where: Base-Base interactions energy: -57.969 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.168 local terms energy: -57.161374 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -1.648 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -395.525261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.525261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.525261 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.317 local terms energy: -126.625223 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -391.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413733 (E_RNA) where: Base-Base interactions energy: -268.511 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.001 local terms energy: -122.901410 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -36.996 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -374.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.633748 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.123 local terms energy: -113.761358 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -33.745 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: 413 Temperature: 1.050000 Total energy: -358.210816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.210816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.210816 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.201 local terms energy: -112.406568 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -351.600340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.600340 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -107.086 Base-Backbone interact. energy: -0.021 local terms energy: -116.400318 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -343.137086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.137086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.137086 (E_RNA) where: Base-Base interactions energy: -227.145 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.136 local terms energy: -115.856293 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -303.360340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360340 (E_RNA) where: Base-Base interactions energy: -208.537 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.123 local terms energy: -94.700754 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -306.383313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.383313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383313 (E_RNA) where: Base-Base interactions energy: -213.419 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.145 local terms energy: -92.819717 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -27.148 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -113.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594370 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.882 local terms energy: -74.827936 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -143.003681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.003681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.003681 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.166 local terms energy: -74.049433 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -395.204930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.204930 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.003 local terms energy: -128.403688 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.062 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -388.196986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.196986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.196986 (E_RNA) where: Base-Base interactions energy: -263.069 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.027 local terms energy: -125.101153 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.786 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.645080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.645080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.645080 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.866 local terms energy: -110.488018 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -364.307990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.307990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.307990 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -115.087 Base-Backbone interact. energy: 1.046 local terms energy: -114.902274 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -355.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432754 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.364 local terms energy: -114.526560 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -32.655 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -355.468470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.468470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.468470 (E_RNA) where: Base-Base interactions energy: -246.370 where: short stacking energy: -108.294 Base-Backbone interact. energy: 0.176 local terms energy: -109.274935 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -307.522318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.522318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.522318 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.542 local terms energy: -104.007601 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -253.380805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.380805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.380805 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -66.245 Base-Backbone interact. energy: -1.162 local terms energy: -87.462649 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -17.392 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: 414 Temperature: 1.300000 Total energy: -107.047555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.047555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.047555 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -34.095 Base-Backbone interact. energy: 0.727 local terms energy: -73.679673 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -109.149199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.149199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.149199 (E_RNA) where: Base-Base interactions energy: -38.321 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.397 local terms energy: -70.431318 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -388.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756217 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -117.286 Base-Backbone interact. energy: 1.810 local terms energy: -125.866910 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.262 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -376.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252613 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.055 local terms energy: -125.553606 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.386 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -380.096227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096227 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.311 local terms energy: -126.404704 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -358.627029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627029 (E_RNA) where: Base-Base interactions energy: -244.919 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.068 local terms energy: -113.639713 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -365.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.202992 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.012 local terms energy: -118.588170 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -339.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.447137 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.250 local terms energy: -106.199499 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -354.135720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.135720 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.002 local terms energy: -108.648844 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -253.743622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.743622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.743622 (E_RNA) where: Base-Base interactions energy: -166.860 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.106 local terms energy: -86.777899 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.064 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: 415 Temperature: 1.300000 Total energy: -117.594802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.594802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.594802 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -36.040 Base-Backbone interact. energy: 0.644 local terms energy: -74.437633 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -113.361933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361933 (E_RNA) where: Base-Base interactions energy: -46.277 where: short stacking energy: -37.104 Base-Backbone interact. energy: 0.602 local terms energy: -67.686470 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -393.583382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.583382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.583382 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -113.270 Base-Backbone interact. energy: -2.002 local terms energy: -131.643007 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115291 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.575 local terms energy: -126.533316 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -362.812427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812427 (E_RNA) where: Base-Base interactions energy: -251.342 where: short stacking energy: -106.640 Base-Backbone interact. energy: -0.004 local terms energy: -111.466865 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.656 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -366.230217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.230217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.230217 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.376 local terms energy: -110.445139 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -367.507912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.507912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507912 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.662 local terms energy: -116.593156 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -37.634 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -317.936452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936452 (E_RNA) where: Base-Base interactions energy: -212.172 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.028 local terms energy: -105.736900 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -329.973306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973306 (E_RNA) where: Base-Base interactions energy: -220.913 where: short stacking energy: -99.145 Base-Backbone interact. energy: -1.396 local terms energy: -107.664367 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -280.058212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.058212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.058212 (E_RNA) where: Base-Base interactions energy: -194.203 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.687 local terms energy: -85.167459 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -119.287003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.287003 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -32.523 Base-Backbone interact. energy: 0.824 local terms energy: -75.025020 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -110.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.453225 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -39.053 Base-Backbone interact. energy: -0.303 local terms energy: -63.559247 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -399.707441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.707441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707441 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -119.046 Base-Backbone interact. energy: -1.025 local terms energy: -130.781747 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -394.422678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.422678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.422678 (E_RNA) where: Base-Base interactions energy: -266.819 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.776 local terms energy: -126.827296 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.472 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -382.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.300505 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.102 local terms energy: -124.623831 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -360.389390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.389390 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.281 local terms energy: -109.436138 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -29.365 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -370.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.214393 (E_RNA) where: Base-Base interactions energy: -253.899 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.632 local terms energy: -115.683262 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -329.699439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699439 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -99.287 Base-Backbone interact. energy: -0.324 local terms energy: -115.286749 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -299.327483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.327483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327483 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.622 local terms energy: -107.298535 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -29.372 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: 417 Temperature: 1.250000 Total energy: -245.395398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.395398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.395398 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.860 local terms energy: -84.109999 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -154.368790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.368790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.368790 (E_RNA) where: Base-Base interactions energy: -79.729 where: short stacking energy: -45.446 Base-Backbone interact. energy: 0.191 local terms energy: -74.830548 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -116.063255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063255 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.012 local terms energy: -67.340620 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -395.020983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.020983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.020983 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.002 local terms energy: -130.519080 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.932 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -384.621023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.621023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.621023 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -117.069 Base-Backbone interact. energy: 0.046 local terms energy: -123.578825 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.954 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -374.464310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.464310 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.327 local terms energy: -120.668506 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -365.513936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.513936 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.028 local terms energy: -119.111333 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -356.924311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.924311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.924311 (E_RNA) where: Base-Base interactions energy: -237.143 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.470 local terms energy: -119.311019 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -330.296453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.296453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.296453 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.017 local terms energy: -96.633146 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -314.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.464153 (E_RNA) where: Base-Base interactions energy: -205.872 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.911 local terms energy: -107.681030 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -28.859 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -296.857516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.857516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.857516 (E_RNA) where: Base-Base interactions energy: -211.689 where: short stacking energy: -87.114 Base-Backbone interact. energy: 1.270 local terms energy: -86.438387 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -168.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.042169 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.318 local terms energy: -71.613382 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -102.513665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.513665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.513665 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.246 local terms energy: -66.482685 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -2.055 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -387.432868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.432868 (E_RNA) where: Base-Base interactions energy: -264.724 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.766 local terms energy: -121.942881 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -372.650480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.650480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.650480 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.308 local terms energy: -116.611847 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -368.938975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.938975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.938975 (E_RNA) where: Base-Base interactions energy: -251.114 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.748 local terms energy: -117.077055 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -358.369495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.369495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.369495 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.614 local terms energy: -117.497646 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -355.987614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987614 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.072 local terms energy: -121.053012 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -341.847670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.847670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847670 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.214 local terms energy: -103.809749 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -26.973 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -300.254008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254008 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.463 local terms energy: -98.404012 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -20.966 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -297.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.002305 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -71.670 Base-Backbone interact. energy: 0.906 local terms energy: -94.704418 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -123.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.377917 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.281 local terms energy: -87.072057 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -110.335756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.335756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.335756 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -41.278 Base-Backbone interact. energy: 0.337 local terms energy: -67.199722 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -391.513721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.513721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.513721 (E_RNA) where: Base-Base interactions energy: -277.857 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.005 local terms energy: -113.651712 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -388.512600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512600 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.000 local terms energy: -127.206775 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.487 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -381.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.623326 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -112.488 Base-Backbone interact. energy: -1.506 local terms energy: -116.342963 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -374.266702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.266702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266702 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.005 local terms energy: -122.308632 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -359.441050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.441050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.441050 (E_RNA) where: Base-Base interactions energy: -250.916 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.004 local terms energy: -108.520791 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.979 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -356.419248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.419248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.419248 (E_RNA) where: Base-Base interactions energy: -239.741 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.072 local terms energy: -116.606626 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -267.193846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.193846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.193846 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -71.559 Base-Backbone interact. energy: 1.740 local terms energy: -86.460163 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -295.176230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.176230 (E_RNA) where: Base-Base interactions energy: -196.009 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.156 local terms energy: -99.011495 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -125.622126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.622126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.622126 (E_RNA) where: Base-Base interactions energy: -63.260 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.270 local terms energy: -62.091360 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -117.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326922 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.368 local terms energy: -71.866326 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -398.493666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.493666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493666 (E_RNA) where: Base-Base interactions energy: -267.565 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.484 local terms energy: -130.445314 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -39.677 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -379.175941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.175941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.175941 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -120.877 Base-Backbone interact. energy: 0.488 local terms energy: -119.822891 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -35.020 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -376.045783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.045783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.045783 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.837 local terms energy: -124.233585 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -374.462946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.462946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.462946 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -104.435 Base-Backbone interact. energy: -1.110 local terms energy: -122.658190 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -351.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.919501 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.010 local terms energy: -112.143305 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -36.775 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -357.723027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.723027 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.218 local terms energy: -120.010682 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.323 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -279.907067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907067 (E_RNA) where: Base-Base interactions energy: -188.922 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.163 local terms energy: -90.821212 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -292.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.068740 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.448 local terms energy: -90.593259 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -116.018481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.018481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.018481 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.253 local terms energy: -62.132762 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.663631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.663631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.663631 (E_RNA) where: Base-Base interactions energy: -39.727 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.051 local terms energy: -71.988241 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -393.214286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.214286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.214286 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -118.934 Base-Backbone interact. energy: 1.234 local terms energy: -134.875304 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -375.215045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.215045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.215045 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -120.214 Base-Backbone interact. energy: 0.706 local terms energy: -120.727767 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794985 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.149 local terms energy: -126.063673 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -35.957 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -378.431710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.431710 (E_RNA) where: Base-Base interactions energy: -260.949 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.032 local terms energy: -117.450405 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -374.403923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.403923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.403923 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.018 local terms energy: -127.020401 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -353.965907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.965907 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.546 local terms energy: -108.916843 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.290 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -320.468656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.468656 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.247 local terms energy: -89.833509 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -21.214 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -285.875444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.875444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.875444 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -87.650 Base-Backbone interact. energy: 0.709 local terms energy: -88.334844 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -111.900407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.900407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.900407 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.064 local terms energy: -74.690211 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -5.801 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: 422 Temperature: 1.350000 Total energy: -106.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.262176 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -32.761 Base-Backbone interact. energy: 0.076 local terms energy: -61.750388 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -13.127 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -386.750874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.750874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.750874 (E_RNA) where: Base-Base interactions energy: -267.341 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.084 local terms energy: -119.325730 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -17.739 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -386.513173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513173 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.026 local terms energy: -122.245060 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.217 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -378.857897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857897 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.005 local terms energy: -118.194476 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -367.413206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.413206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.413206 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.242 local terms energy: -124.058847 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.595 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -363.323521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.323521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323521 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.272 local terms energy: -121.979931 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.848 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -326.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.864644 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -95.191 Base-Backbone interact. energy: -1.357 local terms energy: -100.871714 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -340.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.782233 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.665 local terms energy: -108.578113 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -267.622136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.622136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.622136 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -77.985 Base-Backbone interact. energy: -0.208 local terms energy: -97.605085 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -110.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.736673 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.166 local terms energy: -63.416967 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -100.330173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.330173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.330173 (E_RNA) where: Base-Base interactions energy: -43.132 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.779 local terms energy: -56.419299 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -383.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.752355 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.001 local terms energy: -128.671867 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.276 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -392.570057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.570057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.570057 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.088 local terms energy: -124.454412 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -369.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.330981 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.279 local terms energy: -115.387734 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -371.225527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.225527 (E_RNA) where: Base-Base interactions energy: -250.432 where: short stacking energy: -106.704 Base-Backbone interact. energy: -0.222 local terms energy: -120.572071 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -358.409833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.409833 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.039 local terms energy: -118.445441 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -323.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.203161 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.414 local terms energy: -109.861430 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.101 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -313.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.957717 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -87.327 Base-Backbone interact. energy: 0.019 local terms energy: -106.739746 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -24.924 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -300.715900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.715900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715900 (E_RNA) where: Base-Base interactions energy: -213.299 where: short stacking energy: -79.396 Base-Backbone interact. energy: -0.250 local terms energy: -87.166583 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -106.623524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.623524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.623524 (E_RNA) where: Base-Base interactions energy: -49.079 where: short stacking energy: -35.111 Base-Backbone interact. energy: 0.062 local terms energy: -57.606541 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: 1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -105.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.463723 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.555 local terms energy: -63.151927 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -395.720732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.720732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.720732 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -123.449 Base-Backbone interact. energy: -2.649 local terms energy: -123.229833 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -392.487036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.487036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.487036 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.762 local terms energy: -129.917079 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -367.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.800021 (E_RNA) where: Base-Base interactions energy: -258.320 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.006 local terms energy: -109.473714 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -12.840 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -377.739818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.739818 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.003 local terms energy: -122.389180 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.661 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -359.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.393847 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.042 local terms energy: -112.176343 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -331.609985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.609985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.609985 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.761 local terms energy: -106.346014 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -307.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947934 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.210 local terms energy: -97.585134 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -245.120378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.120378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.120378 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -74.465 Base-Backbone interact. energy: 1.567 local terms energy: -90.041671 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -12.242 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -104.408833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.408833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.408833 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.739 local terms energy: -71.692547 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: 3.060 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -113.307092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.307092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.307092 (E_RNA) where: Base-Base interactions energy: -38.368 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.311 local terms energy: -74.628065 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -4.188 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -401.158662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.158662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158662 (E_RNA) where: Base-Base interactions energy: -278.055 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.017 local terms energy: -123.086231 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.549 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -384.654956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654956 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.004 local terms energy: -121.237835 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -364.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661916 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.117 local terms energy: -109.472137 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -368.300221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300221 (E_RNA) where: Base-Base interactions energy: -249.254 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.021 local terms energy: -119.025658 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.577 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -334.026251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.026251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.026251 (E_RNA) where: Base-Base interactions energy: -223.525 where: short stacking energy: -97.261 Base-Backbone interact. energy: -0.458 local terms energy: -110.042726 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -355.077805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.077805 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -105.612 Base-Backbone interact. energy: 1.425 local terms energy: -108.442536 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -302.196025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.196025 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.431 local terms energy: -95.244882 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -24.105 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: 426 Temperature: 1.250000 Total energy: -219.166559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.166559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.166559 (E_RNA) where: Base-Base interactions energy: -132.009 where: short stacking energy: -57.831 Base-Backbone interact. energy: -1.088 local terms energy: -86.069444 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -113.621246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.621246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.621246 (E_RNA) where: Base-Base interactions energy: -49.080 where: short stacking energy: -48.151 Base-Backbone interact. energy: 0.285 local terms energy: -64.826545 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.986 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -113.518512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.518512 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.227 local terms energy: -68.810487 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -398.503565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.503565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.503565 (E_RNA) where: Base-Base interactions energy: -267.831 where: short stacking energy: -121.853 Base-Backbone interact. energy: 0.973 local terms energy: -131.645641 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -38.142 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -381.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.858593 (E_RNA) where: Base-Base interactions energy: -259.092 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.033 local terms energy: -122.734288 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -393.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421362 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.008 local terms energy: -121.061437 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.373 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -338.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517600 (E_RNA) where: Base-Base interactions energy: -219.174 where: short stacking energy: -106.086 Base-Backbone interact. energy: 1.137 local terms energy: -120.480903 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -34.078 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -357.995444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995444 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -108.718 Base-Backbone interact. energy: 0.168 local terms energy: -113.135485 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -31.160 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -338.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.330348 (E_RNA) where: Base-Base interactions energy: -221.742 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.050 local terms energy: -116.538170 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -355.568053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568053 (E_RNA) where: Base-Base interactions energy: -240.031 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.291 local terms energy: -115.246620 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.794 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -202.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006411 (E_RNA) where: Base-Base interactions energy: -121.115 where: short stacking energy: -52.450 Base-Backbone interact. energy: -0.784 local terms energy: -80.107877 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -126.863384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.863384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.863384 (E_RNA) where: Base-Base interactions energy: -61.999 where: short stacking energy: -36.594 Base-Backbone interact. energy: -1.089 local terms energy: -63.775844 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: 5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -117.287078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.287078 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -46.915 Base-Backbone interact. energy: -1.115 local terms energy: -57.658416 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: 0.167 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.919002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.919002 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.043 local terms energy: -127.798719 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -19.670 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -381.894719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.894719 (E_RNA) where: Base-Base interactions energy: -267.203 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.102 local terms energy: -114.589971 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -385.233939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233939 (E_RNA) where: Base-Base interactions energy: -262.986 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.599 local terms energy: -121.648820 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -343.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761596 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -105.552 Base-Backbone interact. energy: 0.032 local terms energy: -111.294290 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -31.470 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -360.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.471856 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.001 local terms energy: -110.693921 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -315.737510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.737510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.737510 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.049 local terms energy: -106.626628 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -335.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.285958 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.073 local terms energy: -94.369950 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -226.540656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.540656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540656 (E_RNA) where: Base-Base interactions energy: -147.170 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.138 local terms energy: -79.232739 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -135.443551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.443551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.443551 (E_RNA) where: Base-Base interactions energy: -60.860 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.334 local terms energy: -74.249154 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -102.028095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028095 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -35.798 Base-Backbone interact. energy: 0.525 local terms energy: -59.541689 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -393.922771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.922771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922771 (E_RNA) where: Base-Base interactions energy: -266.705 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.023 local terms energy: -127.194965 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -37.482 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -382.110320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.110320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.110320 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.209 local terms energy: -122.974873 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -374.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.595800 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.179 local terms energy: -111.067575 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -365.248964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.248964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.248964 (E_RNA) where: Base-Base interactions energy: -245.034 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.400 local terms energy: -119.814350 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -333.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250874 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.746 local terms energy: -115.895157 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -31.243 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -337.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811137 (E_RNA) where: Base-Base interactions energy: -228.370 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.125 local terms energy: -109.316300 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -32.069 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -297.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.356541 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -88.432 Base-Backbone interact. energy: 0.274 local terms energy: -102.094771 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -211.902787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.902787 (E_RNA) where: Base-Base interactions energy: -136.223 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.333 local terms energy: -75.347676 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.740 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -115.456684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.456684 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -30.124 Base-Backbone interact. energy: 0.141 local terms energy: -77.349623 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -0.818 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -108.675719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675719 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -28.527 Base-Backbone interact. energy: -1.600 local terms energy: -67.039705 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -402.204681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.204681 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.600 local terms energy: -131.999541 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -388.078058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.078058 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.001 local terms energy: -124.032567 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -378.009025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.009025 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.022 local terms energy: -125.012453 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -362.807221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807221 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.062 local terms energy: -109.578274 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -364.682838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.682838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.682838 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.786 local terms energy: -119.682356 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -321.717043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.717043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.717043 (E_RNA) where: Base-Base interactions energy: -210.750 where: short stacking energy: -83.346 Base-Backbone interact. energy: -1.854 local terms energy: -109.113415 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -27.144 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -297.750552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.750552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.750552 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.030 local terms energy: -95.794418 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -22.993 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: 430 Temperature: 1.250000 Total energy: -211.079022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.079022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.079022 (E_RNA) where: Base-Base interactions energy: -128.911 where: short stacking energy: -55.827 Base-Backbone interact. energy: -1.685 local terms energy: -80.483536 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -123.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961016 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.177 local terms energy: -83.022312 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -115.591479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.591479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.591479 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.449 local terms energy: -57.948442 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -400.414787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.414787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.414787 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -120.602 Base-Backbone interact. energy: -1.797 local terms energy: -128.918357 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -390.401893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.401893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401893 (E_RNA) where: Base-Base interactions energy: -261.887 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.004 local terms energy: -128.510809 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.391 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -380.599434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599434 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -122.372 Base-Backbone interact. energy: -0.323 local terms energy: -121.778199 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -379.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299707 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -118.183 Base-Backbone interact. energy: -1.054 local terms energy: -120.938671 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.890 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -360.374917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.374917 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.004 local terms energy: -121.415411 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -330.383136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.383136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.383136 (E_RNA) where: Base-Base interactions energy: -226.083 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.042 local terms energy: -104.258471 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -333.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530450 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -90.612 Base-Backbone interact. energy: -0.869 local terms energy: -110.671289 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -29.634 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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -220.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145425 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -55.492 Base-Backbone interact. energy: -1.289 local terms energy: -86.793894 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -120.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.981685 (E_RNA) where: Base-Base interactions energy: -49.946 where: short stacking energy: -39.898 Base-Backbone interact. energy: 1.559 local terms energy: -72.594944 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -10.810 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -107.878150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.878150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.878150 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.329 local terms energy: -63.370806 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -397.114378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114378 (E_RNA) where: Base-Base interactions energy: -279.622 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.005 local terms energy: -117.487174 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -34.285 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -390.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186064 (E_RNA) where: Base-Base interactions energy: -262.970 where: short stacking energy: -117.525 Base-Backbone interact. energy: -0.043 local terms energy: -127.173209 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.473 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -378.905606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.905606 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.002 local terms energy: -124.745255 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -372.359698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.359698 (E_RNA) where: Base-Base interactions energy: -244.849 where: short stacking energy: -108.171 Base-Backbone interact. energy: -0.152 local terms energy: -127.358271 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.308 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -342.963795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.963795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963795 (E_RNA) where: Base-Base interactions energy: -236.251 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.900 local terms energy: -105.813231 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -16.382 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -338.833560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.833560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.833560 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -105.136 Base-Backbone interact. energy: -0.006 local terms energy: -99.696528 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -314.508409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.508409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.508409 (E_RNA) where: Base-Base interactions energy: -210.312 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.277 local terms energy: -103.919488 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -24.298 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: 432 Temperature: 1.250000 Total energy: -212.121251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.121251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.121251 (E_RNA) where: Base-Base interactions energy: -129.070 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.500 local terms energy: -82.551132 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -127.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.423594 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -49.803 Base-Backbone interact. energy: 1.061 local terms energy: -76.577944 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -129.171678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.171678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.171678 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.395 local terms energy: -64.424513 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -395.893782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.893782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893782 (E_RNA) where: Base-Base interactions energy: -273.622 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.017 local terms energy: -122.254667 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.226730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.226730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.226730 (E_RNA) where: Base-Base interactions energy: -261.446 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.001 local terms energy: -121.779703 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -376.006907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.006907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006907 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.010 local terms energy: -116.425520 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -370.766621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.766621 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.002 local terms energy: -118.175236 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -324.857238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.857238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857238 (E_RNA) where: Base-Base interactions energy: -227.124 where: short stacking energy: -92.158 Base-Backbone interact. energy: -1.610 local terms energy: -96.123386 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -339.417042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.417042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.417042 (E_RNA) where: Base-Base interactions energy: -226.298 where: short stacking energy: -99.058 Base-Backbone interact. energy: 1.977 local terms energy: -115.096364 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -30.188 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -343.795072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.795072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795072 (E_RNA) where: Base-Base interactions energy: -240.590 where: short stacking energy: -104.353 Base-Backbone interact. energy: 0.257 local terms energy: -103.462365 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -117.541236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541236 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -41.833 Base-Backbone interact. energy: 0.229 local terms energy: -73.019083 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -152.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.826181 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.420 local terms energy: -64.456618 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.652 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: 433 Temperature: 1.350000 Total energy: -115.415739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.415739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.415739 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.342 local terms energy: -70.245550 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.946 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -383.724700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724700 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.005 local terms energy: -126.811120 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.749 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -387.621960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.621960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.621960 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.052 local terms energy: -124.242385 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -385.090058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090058 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.030 local terms energy: -126.536313 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.763 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -370.566435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.566435 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.001 local terms energy: -119.940189 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -358.560841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560841 (E_RNA) where: Base-Base interactions energy: -241.070 where: short stacking energy: -102.434 Base-Backbone interact. energy: -0.590 local terms energy: -116.901021 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -310.771836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.771836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.771836 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -89.381 Base-Backbone interact. energy: -0.513 local terms energy: -94.933282 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -320.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.016291 (E_RNA) where: Base-Base interactions energy: -209.370 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.006 local terms energy: -110.639673 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -123.835452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.835452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.835452 (E_RNA) where: Base-Base interactions energy: -47.145 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.287 local terms energy: -76.403669 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -5.401 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -161.492341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.492341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.492341 (E_RNA) where: Base-Base interactions energy: -83.101 where: short stacking energy: -34.700 Base-Backbone interact. energy: -1.491 local terms energy: -76.900214 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -111.247172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.247172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.247172 (E_RNA) where: Base-Base interactions energy: -47.811 where: short stacking energy: -36.068 Base-Backbone interact. energy: -0.182 local terms energy: -63.254306 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -373.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235817 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.223 local terms energy: -116.811850 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -390.636329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.636329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.636329 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.006 local terms energy: -119.411069 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -369.220125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.220125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.220125 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.651 local terms energy: -119.705109 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.940 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -378.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.465986 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -115.074 Base-Backbone interact. energy: -1.262 local terms energy: -125.993995 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.546 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -369.349054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.349054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.349054 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.301 local terms energy: -120.723651 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -303.972431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.972431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.972431 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -90.252 Base-Backbone interact. energy: 0.023 local terms energy: -106.158255 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -318.502654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.502654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.502654 (E_RNA) where: Base-Base interactions energy: -219.395 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.127 local terms energy: -98.980875 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -175.346961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.346961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.346961 (E_RNA) where: Base-Base interactions energy: -99.278 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.356 local terms energy: -75.713196 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -5.735 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: 435 Temperature: 1.300000 Total energy: -113.667067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.667067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.667067 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -32.249 Base-Backbone interact. energy: -1.035 local terms energy: -79.234129 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -96.812604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.812604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.812604 (E_RNA) where: Base-Base interactions energy: -26.748 where: short stacking energy: -20.513 Base-Backbone interact. energy: -0.343 local terms energy: -69.721995 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -395.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.984493 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.017 local terms energy: -130.458222 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.046 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -392.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.674800 (E_RNA) where: Base-Base interactions energy: -264.419 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.877 local terms energy: -127.379303 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -367.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.736808 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.015 local terms energy: -113.227405 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -375.671046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.671046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.671046 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.486 local terms energy: -120.649984 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -357.884743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884743 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.162 local terms energy: -104.854318 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.713 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -354.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.562962 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.494 local terms energy: -111.283130 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -308.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.639054 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.014 local terms energy: -99.911092 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -182.092278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092278 (E_RNA) where: Base-Base interactions energy: -101.181 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.704 local terms energy: -80.208044 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -116.455485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.455485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.455485 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -40.573 Base-Backbone interact. energy: -0.198 local terms energy: -75.684013 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -104.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.348770 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -28.738 Base-Backbone interact. energy: -0.873 local terms energy: -68.735079 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -397.163523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.163523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.163523 (E_RNA) where: Base-Base interactions energy: -267.110 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.454 local terms energy: -129.599319 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -390.597548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.597548 (E_RNA) where: Base-Base interactions energy: -270.088 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.013 local terms energy: -120.496540 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -13.835 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -381.432613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.432613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.432613 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.036 local terms energy: -123.100140 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.073 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -362.895132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895132 (E_RNA) where: Base-Base interactions energy: -248.101 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.012 local terms energy: -114.782636 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.279 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -353.960832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.960832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.960832 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.085 local terms energy: -116.012330 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -358.336890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.336890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.336890 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.988 local terms energy: -109.438782 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -296.993597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993597 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -76.023 Base-Backbone interact. energy: -0.478 local terms energy: -93.844627 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -237.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.454204 (E_RNA) where: Base-Base interactions energy: -150.346 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.523 local terms energy: -86.584939 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -117.441229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.441229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.441229 (E_RNA) where: Base-Base interactions energy: -28.107 where: short stacking energy: -27.491 Base-Backbone interact. energy: -0.161 local terms energy: -89.174163 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -116.877238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.877238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.877238 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.227 local terms energy: -77.828942 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: 0.192 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -403.047071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.047071 (E_RNA) where: Base-Base interactions energy: -272.097 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.284 local terms energy: -130.666043 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.613 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -383.318203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.318203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.318203 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.007 local terms energy: -122.703437 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -372.570613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570613 (E_RNA) where: Base-Base interactions energy: -256.024 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.336 local terms energy: -116.210992 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -376.212058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212058 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.018 local terms energy: -124.053444 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.549 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -359.056348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.056348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.056348 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.850 local terms energy: -113.256283 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -355.039423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.039423 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.757 local terms energy: -119.865146 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -298.577047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.577047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.577047 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.123 local terms energy: -95.787796 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -266.784388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.784388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.784388 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.672 local terms energy: -97.109663 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -109.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.632240 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.429 local terms energy: -68.535706 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -113.847066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.847066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.847066 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -39.930 Base-Backbone interact. energy: 0.178 local terms energy: -65.471194 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -402.389192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.389192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.389192 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.002 local terms energy: -133.444594 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -384.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.091775 (E_RNA) where: Base-Base interactions energy: -268.762 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.292 local terms energy: -115.037736 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -376.405309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.405309 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.001 local terms energy: -121.804002 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -373.955787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.955787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.955787 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.137 local terms energy: -108.533613 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -31.037 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -369.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.196334 (E_RNA) where: Base-Base interactions energy: -252.487 where: short stacking energy: -118.882 Base-Backbone interact. energy: -0.001 local terms energy: -116.707668 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -347.093572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.093572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.093572 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.063 local terms energy: -103.290820 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -29.331 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -317.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553488 (E_RNA) where: Base-Base interactions energy: -206.415 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.498 local terms energy: -110.640466 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -264.493726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.493726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.493726 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.264 local terms energy: -81.188848 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -125.002802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.002802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.002802 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.075 local terms energy: -66.902883 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -113.495308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495308 (E_RNA) where: Base-Base interactions energy: -32.996 where: short stacking energy: -18.049 Base-Backbone interact. energy: -0.236 local terms energy: -80.262961 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -392.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.278249 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.035 local terms energy: -120.829785 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -379.648675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.648675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.648675 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -109.021 Base-Backbone interact. energy: -1.338 local terms energy: -128.598340 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -375.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353922 (E_RNA) where: Base-Base interactions energy: -262.662 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.106 local terms energy: -112.585758 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -359.564850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.564850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.564850 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -107.097 Base-Backbone interact. energy: 0.516 local terms energy: -116.437423 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -360.891554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.891554 (E_RNA) where: Base-Base interactions energy: -240.981 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.002 local terms energy: -119.909529 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -365.530128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.530128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.530128 (E_RNA) where: Base-Base interactions energy: -250.479 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.006 local terms energy: -115.044850 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -322.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.351124 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -91.967 Base-Backbone interact. energy: 0.121 local terms energy: -117.586452 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -245.552106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.552106 (E_RNA) where: Base-Base interactions energy: -157.427 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.915 local terms energy: -87.210248 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -121.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.559905 (E_RNA) where: Base-Base interactions energy: -47.203 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.795 local terms energy: -73.561762 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.387835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387835 (E_RNA) where: Base-Base interactions energy: -31.083 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.310 local terms energy: -75.995468 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -394.459593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.459593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459593 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.576 local terms energy: -126.815016 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.524016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524016 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.483 local terms energy: -120.895951 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -374.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131797 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.070 local terms energy: -117.118547 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.577 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -357.659619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.659619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.659619 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.379 local terms energy: -121.056142 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -339.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.231645 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.022 local terms energy: -114.121106 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -31.807 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: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -337.997750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.997750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.997750 (E_RNA) where: Base-Base interactions energy: -222.325 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.323 local terms energy: -115.349427 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.661 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -351.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.205514 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.002 local terms energy: -113.834123 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.441 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -255.497664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.497664 (E_RNA) where: Base-Base interactions energy: -163.852 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.241 local terms energy: -91.404684 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -122.520056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.520056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.520056 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.153 local terms energy: -77.351324 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -107.085053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.085053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.085053 (E_RNA) where: Base-Base interactions energy: -33.049 where: short stacking energy: -32.220 Base-Backbone interact. energy: 0.349 local terms energy: -74.384292 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: 1.732 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -397.569869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.569869 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.001 local terms energy: -131.767955 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.639 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -381.971832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.971832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.971832 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.159 local terms energy: -131.058207 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -380.012648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.012648 (E_RNA) where: Base-Base interactions energy: -258.381 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.223 local terms energy: -121.408369 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.872 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -359.207455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207455 (E_RNA) where: Base-Base interactions energy: -244.418 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.490 local terms energy: -114.298638 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -359.852487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852487 (E_RNA) where: Base-Base interactions energy: -248.777 where: short stacking energy: -115.907 Base-Backbone interact. energy: 0.912 local terms energy: -111.987547 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -335.260934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.260934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.260934 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.338 local terms energy: -111.094353 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -25.127 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -343.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.620248 (E_RNA) where: Base-Base interactions energy: -234.820 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.007 local terms energy: -108.793058 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -241.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626110 (E_RNA) where: Base-Base interactions energy: -150.925 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.146 local terms energy: -90.555057 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -129.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.759207 (E_RNA) where: Base-Base interactions energy: -59.505 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.319 local terms energy: -69.934753 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -2.080 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -107.151757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.151757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.151757 (E_RNA) where: Base-Base interactions energy: -51.703 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.168 local terms energy: -55.280941 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: 2.930 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -388.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776035 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -118.778 Base-Backbone interact. energy: -1.524 local terms energy: -119.697850 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.304 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -382.741919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.741919 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.010 local terms energy: -132.131446 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -373.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.259942 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.019 local terms energy: -114.344989 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -375.512290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.512290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512290 (E_RNA) where: Base-Base interactions energy: -252.348 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.001 local terms energy: -123.163892 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -357.578222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578222 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.575 local terms energy: -116.500845 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -30.224 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -374.119833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.119833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.119833 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.332 local terms energy: -121.312410 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -294.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.750015 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -78.259 Base-Backbone interact. energy: 0.479 local terms energy: -98.864369 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -225.362450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362450 (E_RNA) where: Base-Base interactions energy: -138.874 where: short stacking energy: -63.270 Base-Backbone interact. energy: 1.865 local terms energy: -88.353367 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -12.828 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -112.161856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.161856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.161856 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -37.284 Base-Backbone interact. energy: -0.223 local terms energy: -67.438097 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.544706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.544706 (E_RNA) where: Base-Base interactions energy: -45.812 where: short stacking energy: -34.820 Base-Backbone interact. energy: -1.050 local terms energy: -66.682568 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.202982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.202982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.202982 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.012 local terms energy: -119.660205 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -375.530712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530712 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.055 local terms energy: -119.931396 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -380.327594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.327594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.327594 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.832 local terms energy: -125.039023 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -366.915255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915255 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.721 local terms energy: -119.032229 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -359.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495569 (E_RNA) where: Base-Base interactions energy: -248.747 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.243 local terms energy: -110.504675 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.329 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -361.896675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.896675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.896675 (E_RNA) where: Base-Base interactions energy: -249.229 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.002 local terms energy: -112.666072 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -312.320195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.320195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320195 (E_RNA) where: Base-Base interactions energy: -216.376 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.298 local terms energy: -95.647062 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -27.979 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: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -221.636441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.636441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636441 (E_RNA) where: Base-Base interactions energy: -151.104 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.259 local terms energy: -70.272848 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -5.564 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -122.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.447882 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -37.666 Base-Backbone interact. energy: 0.096 local terms energy: -77.755791 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -112.287928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.287928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.287928 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -31.298 Base-Backbone interact. energy: 1.693 local terms energy: -68.343442 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -389.266353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.266353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.266353 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.007 local terms energy: -128.510848 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.559 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -377.464021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.464021 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.061 local terms energy: -125.917378 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -376.646512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646512 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.124 local terms energy: -118.965521 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.316 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -361.990385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.990385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.990385 (E_RNA) where: Base-Base interactions energy: -245.318 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.011 local terms energy: -116.661435 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -354.270040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.270040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.270040 (E_RNA) where: Base-Base interactions energy: -243.245 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.076 local terms energy: -110.949476 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -32.232 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: 445 Temperature: 1.150000 Total energy: -349.761349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.761349 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.159 local terms energy: -112.660203 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -292.794344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.794344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.794344 (E_RNA) where: Base-Base interactions energy: -195.993 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.110 local terms energy: -96.690923 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.075 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -194.338728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.338728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.338728 (E_RNA) where: Base-Base interactions energy: -110.176 where: short stacking energy: -41.775 Base-Backbone interact. energy: -1.915 local terms energy: -82.247435 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -111.761594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761594 (E_RNA) where: Base-Base interactions energy: -35.061 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.435 local terms energy: -76.266194 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -117.483302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.483302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.483302 (E_RNA) where: Base-Base interactions energy: -39.798 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.499 local terms energy: -77.186152 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -2.946 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -400.932291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932291 (E_RNA) where: Base-Base interactions energy: -271.954 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.164 local terms energy: -128.813752 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -381.640121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.640121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.640121 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.926 local terms energy: -119.723056 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.289 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: 446 Temperature: 1.000000 Total energy: -380.429116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.429116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.429116 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.312 local terms energy: -120.004115 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -363.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661606 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -113.812 Base-Backbone interact. energy: 1.468 local terms energy: -114.535777 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -366.068619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068619 (E_RNA) where: Base-Base interactions energy: -254.873 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.716 local terms energy: -110.479634 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -345.940105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.940105 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.149 local terms energy: -108.297316 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -339.558140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.558140 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -99.664 Base-Backbone interact. energy: 1.421 local terms energy: -100.667835 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -29.748 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -227.811435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.811435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.811435 (E_RNA) where: Base-Base interactions energy: -132.114 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.300 local terms energy: -95.397755 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -127.705554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.705554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.705554 (E_RNA) where: Base-Base interactions energy: -61.090 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.611 local terms energy: -66.004711 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -9.473 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -112.584332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.584332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.584332 (E_RNA) where: Base-Base interactions energy: -39.104 where: short stacking energy: -19.683 Base-Backbone interact. energy: -0.372 local terms energy: -73.108466 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -8.183 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -385.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759898 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -116.816 Base-Backbone interact. energy: -0.586 local terms energy: -126.717621 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.350 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -386.971356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971356 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.012 local terms energy: -130.493570 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -370.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759001 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.696 local terms energy: -117.922108 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -374.649660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.649660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.649660 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.090 local terms energy: -118.833455 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.030 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -339.779751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.779751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.779751 (E_RNA) where: Base-Base interactions energy: -229.562 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.686 local terms energy: -109.531726 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -32.301 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -348.649648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.649648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.649648 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -101.516 Base-Backbone interact. energy: 0.159 local terms energy: -116.684154 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -29.564 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: 447 Temperature: 1.200000 Total energy: -316.678117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678117 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.022 local terms energy: -111.990426 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -225.256244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.256244 (E_RNA) where: Base-Base interactions energy: -143.541 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.443 local terms energy: -81.271724 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.289 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: 447 Temperature: 1.300000 Total energy: -108.424883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.424883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.424883 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.103 local terms energy: -66.614870 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -106.734484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734484 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.393 local terms energy: -60.726795 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -3.124 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -394.603464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.603464 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -119.842 Base-Backbone interact. energy: 0.320 local terms energy: -130.084963 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -390.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530534 (E_RNA) where: Base-Base interactions energy: -260.379 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.004 local terms energy: -130.147655 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -38.732 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -385.429589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429589 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.407 local terms energy: -130.259546 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -360.192598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.192598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192598 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.034 local terms energy: -116.098505 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -20.681 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -360.200325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.200325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.200325 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.012 local terms energy: -115.615696 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -314.934553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.934553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.934553 (E_RNA) where: Base-Base interactions energy: -206.381 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.217 local terms energy: -108.336187 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -10.978 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -313.723151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723151 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.080 local terms energy: -90.514952 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -179.873994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.873994 (E_RNA) where: Base-Base interactions energy: -112.652 where: short stacking energy: -68.905 Base-Backbone interact. energy: -0.242 local terms energy: -66.979609 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -9.663 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -115.305744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305744 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.151 local terms energy: -71.427398 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -7.414 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -108.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630531 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -37.336 Base-Backbone interact. energy: -0.416 local terms energy: -69.887506 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -390.210675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.210675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.210675 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.097 local terms energy: -124.140914 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -32.154 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -382.662582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.662582 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.397 local terms energy: -122.134573 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -379.512202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.512202 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.790 local terms energy: -123.700420 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.305 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -371.954312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.954312 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.023 local terms energy: -121.619413 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -363.226863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226863 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.045 local terms energy: -116.535402 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -335.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.233377 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.082 local terms energy: -107.831717 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -334.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.732627 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -97.261 Base-Backbone interact. energy: -0.235 local terms energy: -93.163161 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -220.359074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.359074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359074 (E_RNA) where: Base-Base interactions energy: -142.690 where: short stacking energy: -65.299 Base-Backbone interact. energy: 0.597 local terms energy: -78.266728 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -9.902 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -103.153715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.153715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.153715 (E_RNA) where: Base-Base interactions energy: -38.266 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.729 local terms energy: -64.158516 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.373 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -118.818624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.818624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.818624 (E_RNA) where: Base-Base interactions energy: -46.489 where: short stacking energy: -34.861 Base-Backbone interact. energy: 1.832 local terms energy: -74.161905 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -4.111 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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -392.670066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.670066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.670066 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.027 local terms energy: -126.714629 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -381.123442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.123442 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.286 local terms energy: -128.114799 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -378.809357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809357 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.018 local terms energy: -119.314144 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -363.371100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371100 (E_RNA) where: Base-Base interactions energy: -242.449 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.714 local terms energy: -120.207809 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -353.992721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992721 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.434 local terms energy: -116.402485 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.161 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -334.525891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.525891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525891 (E_RNA) where: Base-Base interactions energy: -241.175 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.168 local terms energy: -93.183048 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -24.020 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -341.668411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.668411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.668411 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.301 local terms energy: -111.947371 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -245.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.181944 (E_RNA) where: Base-Base interactions energy: -158.213 where: short stacking energy: -75.570 Base-Backbone interact. energy: 2.950 local terms energy: -89.919361 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -110.727121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727121 (E_RNA) where: Base-Base interactions energy: -43.393 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.168 local terms energy: -67.165206 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.328 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -114.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.378192 (E_RNA) where: Base-Base interactions energy: -27.722 where: short stacking energy: -27.325 Base-Backbone interact. energy: -0.735 local terms energy: -85.920981 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -391.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143945 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.187 local terms energy: -127.797278 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -378.442096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.442096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442096 (E_RNA) where: Base-Base interactions energy: -262.139 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.401 local terms energy: -115.902555 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -372.947858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.947858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.947858 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.022 local terms energy: -113.134676 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.124 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -374.664418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.664418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.664418 (E_RNA) where: Base-Base interactions energy: -254.689 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.621 local terms energy: -119.354240 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -358.182701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.182701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.182701 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.101 local terms energy: -112.809762 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -331.856355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.856355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.856355 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -94.071 Base-Backbone interact. energy: -0.273 local terms energy: -107.864246 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -27.997 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -319.947270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947270 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -86.773 Base-Backbone interact. energy: 0.589 local terms energy: -95.689744 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -236.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.885469 (E_RNA) where: Base-Base interactions energy: -143.760 where: short stacking energy: -67.052 Base-Backbone interact. energy: 0.934 local terms energy: -94.059730 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -12.025 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -113.037380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.037380 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -39.022 Base-Backbone interact. energy: -0.209 local terms energy: -58.292792 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -109.242043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.242043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.242043 (E_RNA) where: Base-Base interactions energy: -42.073 where: short stacking energy: -42.073 Base-Backbone interact. energy: -0.109 local terms energy: -67.060142 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -10.780 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -388.927407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.927407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.927407 (E_RNA) where: Base-Base interactions energy: -267.634 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.081 local terms energy: -121.212795 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -375.186619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.186619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186619 (E_RNA) where: Base-Base interactions energy: -250.768 where: short stacking energy: -110.513 Base-Backbone interact. energy: 0.574 local terms energy: -124.992432 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -369.729412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.729412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.729412 (E_RNA) where: Base-Base interactions energy: -253.384 where: short stacking energy: -115.051 Base-Backbone interact. energy: -1.187 local terms energy: -115.159128 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -387.791768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.791768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.791768 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.011 local terms energy: -125.238887 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.161 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -368.460127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460127 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.022 local terms energy: -120.207529 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -325.186528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.186528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.186528 (E_RNA) where: Base-Base interactions energy: -214.528 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.108 local terms energy: -110.550889 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -318.792650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.792650 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -95.613 Base-Backbone interact. energy: -0.700 local terms energy: -104.232120 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -15.463 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -223.746074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.746074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.746074 (E_RNA) where: Base-Base interactions energy: -135.557 where: short stacking energy: -70.508 Base-Backbone interact. energy: -0.647 local terms energy: -87.541994 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.738 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -117.887954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.887954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.887954 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.337 local terms energy: -71.097701 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -99.274824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.274824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.274824 (E_RNA) where: Base-Base interactions energy: -31.026 where: short stacking energy: -26.885 Base-Backbone interact. energy: 0.364 local terms energy: -68.612452 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: 1.217 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -390.891455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.891455 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.080 local terms energy: -127.836447 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.303 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -389.729097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729097 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.090 local terms energy: -130.296075 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -23.196 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.806221 (E_RNA) where: Base-Base interactions energy: -261.210 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.468 local terms energy: -117.127936 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -378.157431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157431 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.004 local terms energy: -123.189998 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -368.033588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033588 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.106 local terms energy: -119.766758 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -316.147232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.147232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.147232 (E_RNA) where: Base-Base interactions energy: -216.844 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.053 local terms energy: -99.250558 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -262.750757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.750757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.750757 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.140 local terms energy: -91.149228 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -21.470 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -212.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.667290 (E_RNA) where: Base-Base interactions energy: -125.631 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.419 local terms energy: -86.617110 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -119.422722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.422722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.422722 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.317 local terms energy: -71.184272 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -141.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.424989 (E_RNA) where: Base-Base interactions energy: -56.084 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.367 local terms energy: -84.973312 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.360 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: 454 Temperature: 0.900000 Total energy: -403.118610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.118610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.118610 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.032 local terms energy: -125.072381 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -39.197 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -381.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.263048 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.000 local terms energy: -112.971830 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -34.426 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: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -370.144507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144507 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.553 local terms energy: -111.703493 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -371.001752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.001752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.001752 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.209 local terms energy: -113.049803 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -363.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.435690 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.002 local terms energy: -122.420965 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -317.778494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778494 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.622 local terms energy: -110.431282 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -29.568 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -250.716501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.716501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.716501 (E_RNA) where: Base-Base interactions energy: -146.199 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.271 local terms energy: -104.246119 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -212.161563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.161563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.161563 (E_RNA) where: Base-Base interactions energy: -126.540 where: short stacking energy: -60.161 Base-Backbone interact. energy: -2.345 local terms energy: -83.276865 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -122.435874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.435874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.435874 (E_RNA) where: Base-Base interactions energy: -50.148 where: short stacking energy: -42.485 Base-Backbone interact. energy: 0.105 local terms energy: -72.392323 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -104.963058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963058 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.259 local terms energy: -57.321129 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -3.797 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -389.404876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404876 (E_RNA) where: Base-Base interactions energy: -263.664 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.009 local terms energy: -125.731558 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -388.305492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.305492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.305492 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.638 local terms energy: -116.994467 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -383.658905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.658905 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.044 local terms energy: -120.496884 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -373.646814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.646814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646814 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -110.384 Base-Backbone interact. energy: 0.591 local terms energy: -119.457094 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -367.284308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284308 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.414 local terms energy: -111.494408 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -311.776799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.776799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.776799 (E_RNA) where: Base-Base interactions energy: -205.263 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.805 local terms energy: -105.708274 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -254.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.873262 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.551 local terms energy: -102.478879 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -205.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.554297 (E_RNA) where: Base-Base interactions energy: -130.641 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.412 local terms energy: -74.501179 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -114.605453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.605453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.605453 (E_RNA) where: Base-Base interactions energy: -39.479 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.167 local terms energy: -74.959268 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -111.323246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.323246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323246 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.619 local terms energy: -66.945517 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -400.542470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.542470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.542470 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.001 local terms energy: -124.225999 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -380.340154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340154 (E_RNA) where: Base-Base interactions energy: -253.832 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.017 local terms energy: -126.491247 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -32.454 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -381.193910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.193910 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.295 local terms energy: -118.622729 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -368.404038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.404038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.404038 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.005 local terms energy: -118.024465 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -365.233881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.233881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233881 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.166 local terms energy: -110.360709 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -312.249017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.249017 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.037 local terms energy: -114.440101 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -291.683517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.683517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.683517 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.613 local terms energy: -92.188168 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -19.559 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -212.235699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.235699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.235699 (E_RNA) where: Base-Base interactions energy: -135.816 where: short stacking energy: -55.710 Base-Backbone interact. energy: -1.525 local terms energy: -74.894414 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -115.585648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.585648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.585648 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -35.854 Base-Backbone interact. energy: 0.406 local terms energy: -75.299372 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -116.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.710171 (E_RNA) where: Base-Base interactions energy: -39.093 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.207 local terms energy: -77.410500 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -397.361292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.361292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.361292 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.165 local terms energy: -121.453002 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.334 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -385.783885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.783885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.783885 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.005 local terms energy: -109.712977 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -376.945515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945515 (E_RNA) where: Base-Base interactions energy: -254.509 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.002 local terms energy: -122.434699 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -370.195942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195942 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.043 local terms energy: -115.228324 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -357.090356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090356 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.077 local terms energy: -113.543412 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -309.160203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160203 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -92.322 Base-Backbone interact. energy: 1.381 local terms energy: -102.729748 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -11.639 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -286.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.556705 (E_RNA) where: Base-Base interactions energy: -185.782 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.010 local terms energy: -100.764197 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.903 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -215.943150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.943150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.943150 (E_RNA) where: Base-Base interactions energy: -128.583 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.495 local terms energy: -86.865248 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -13.493 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: 457 Temperature: 1.300000 Total energy: -105.342602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.342602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.342602 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -35.211 Base-Backbone interact. energy: -0.055 local terms energy: -58.856760 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 8.524 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -103.836027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836027 (E_RNA) where: Base-Base interactions energy: -37.966 where: short stacking energy: -35.349 Base-Backbone interact. energy: -1.238 local terms energy: -64.632479 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: 8.234 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.945788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.945788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945788 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.182 local terms energy: -127.615821 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -386.525980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.525980 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.016 local terms energy: -125.903293 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -376.541339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541339 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.014 local terms energy: -118.506506 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.132 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -361.647931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.647931 (E_RNA) where: Base-Base interactions energy: -243.066 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.046 local terms energy: -118.535983 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -357.694343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.694343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.694343 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -99.872 Base-Backbone interact. energy: 0.859 local terms energy: -123.533514 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -313.344687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.344687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.344687 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.415 local terms energy: -103.591318 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.989 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -310.903420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.903420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.903420 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.112 local terms energy: -94.717936 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -25.162 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: 458 Temperature: 1.250000 Total energy: -252.115202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.115202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.115202 (E_RNA) where: Base-Base interactions energy: -160.337 where: short stacking energy: -74.691 Base-Backbone interact. energy: -0.017 local terms energy: -91.761396 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -18.258 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -116.394261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.394261 (E_RNA) where: Base-Base interactions energy: -41.908 where: short stacking energy: -38.890 Base-Backbone interact. energy: -0.310 local terms energy: -74.175916 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -115.195095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.195095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.195095 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -40.065 Base-Backbone interact. energy: -0.244 local terms energy: -70.193983 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -396.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.759514 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.035 local terms energy: -127.624805 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -384.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507185 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.320 local terms energy: -125.611979 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -375.980891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980891 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.671 local terms energy: -124.094243 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -363.180164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.180164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.180164 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.809 local terms energy: -119.080898 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -19.215 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -362.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.058570 (E_RNA) where: Base-Base interactions energy: -245.469 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.654 local terms energy: -115.935987 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -316.180723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.180723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.180723 (E_RNA) where: Base-Base interactions energy: -212.757 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.131 local terms energy: -103.292437 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -23.616 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -302.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.693577 (E_RNA) where: Base-Base interactions energy: -196.628 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.150 local terms energy: -105.916149 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -243.556155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.556155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.556155 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.168 local terms energy: -84.336945 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -125.512380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.512380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.512380 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -44.398 Base-Backbone interact. energy: -0.386 local terms energy: -72.896619 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -114.551887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.551887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.551887 (E_RNA) where: Base-Base interactions energy: -47.665 where: short stacking energy: -39.622 Base-Backbone interact. energy: -1.146 local terms energy: -65.740818 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.903 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -385.916015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916015 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.016 local terms energy: -119.532264 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -384.747244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.747244 (E_RNA) where: Base-Base interactions energy: -259.709 where: short stacking energy: -114.663 Base-Backbone interact. energy: -1.195 local terms energy: -123.842831 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -369.844416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.844416 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.744 local terms energy: -118.772914 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.197 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -373.718629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.718629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.718629 (E_RNA) where: Base-Base interactions energy: -257.963 where: short stacking energy: -115.625 Base-Backbone interact. energy: 0.620 local terms energy: -116.375867 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.188 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -365.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162178 (E_RNA) where: Base-Base interactions energy: -243.909 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.755 local terms energy: -120.497683 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -315.498906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498906 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.000 local terms energy: -113.918751 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.216 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -299.243412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243412 (E_RNA) where: Base-Base interactions energy: -207.031 where: short stacking energy: -96.969 Base-Backbone interact. energy: -0.078 local terms energy: -92.134203 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -224.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.603362 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.974 local terms energy: -82.078674 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -111.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.584793 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.236 local terms energy: -65.600037 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -103.562861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.562861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562861 (E_RNA) where: Base-Base interactions energy: -38.325 where: short stacking energy: -28.050 Base-Backbone interact. energy: 0.806 local terms energy: -66.044069 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -3.791 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -386.859083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859083 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -114.563 Base-Backbone interact. energy: -0.267 local terms energy: -127.992694 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -381.571066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.571066 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.645 local terms energy: -126.520681 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -373.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.448524 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -111.996 Base-Backbone interact. energy: -1.097 local terms energy: -117.903005 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -374.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656824 (E_RNA) where: Base-Base interactions energy: -252.919 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.011 local terms energy: -121.726840 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -367.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463794 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.181 local terms energy: -120.284826 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -312.567164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.567164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.567164 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.171 local terms energy: -101.936355 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -306.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.165305 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -91.394 Base-Backbone interact. energy: -1.260 local terms energy: -98.466285 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -210.992835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.992835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.992835 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.428 local terms energy: -82.103824 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -113.480787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.480787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.480787 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -42.618 Base-Backbone interact. energy: -0.165 local terms energy: -70.608066 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -8.632 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -103.662867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.662867 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.371 local terms energy: -61.455058 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -403.753970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753970 (E_RNA) where: Base-Base interactions energy: -270.207 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.576 local terms energy: -132.971277 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -388.130476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.130476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.130476 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -114.358 Base-Backbone interact. energy: -2.556 local terms energy: -125.209947 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -38.910 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: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -374.142542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.142542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.142542 (E_RNA) where: Base-Base interactions energy: -252.243 where: short stacking energy: -114.844 Base-Backbone interact. energy: 0.790 local terms energy: -122.689657 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -366.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941931 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -103.002 Base-Backbone interact. energy: 0.934 local terms energy: -116.846577 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -374.819391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.819391 (E_RNA) where: Base-Base interactions energy: -257.171 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.816 local terms energy: -116.831730 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -276.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505277 (E_RNA) where: Base-Base interactions energy: -180.156 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.328 local terms energy: -96.021520 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -329.384009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.384009 (E_RNA) where: Base-Base interactions energy: -231.367 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.061 local terms energy: -97.956035 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -242.064693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.064693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.064693 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.192 local terms energy: -94.049562 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -119.940226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.940226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.940226 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.248 local terms energy: -77.170549 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -101.555427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.555427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.555427 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.483 local terms energy: -60.200898 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: 5.184 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -394.929284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.929284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.929284 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.331 local terms energy: -119.391577 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -374.774017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774017 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.817 local terms energy: -117.142303 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -376.515693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.515693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.515693 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -119.633 Base-Backbone interact. energy: -1.733 local terms energy: -107.738281 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -11.833 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -373.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.482804 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.001 local terms energy: -120.447513 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -357.578232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578232 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.031 local terms energy: -113.383398 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -373.752613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.752613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.752613 (E_RNA) where: Base-Base interactions energy: -257.536 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.021 local terms energy: -116.195247 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -262.890768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.890768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.890768 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.481 local terms energy: -88.824850 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -15.990 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -260.331047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.331047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331047 (E_RNA) where: Base-Base interactions energy: -169.696 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.118 local terms energy: -90.517428 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.319 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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -127.551064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.551064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.551064 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -43.311 Base-Backbone interact. energy: 0.671 local terms energy: -80.628936 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.230258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.230258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.230258 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.504 local terms energy: -63.066017 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -399.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227219 (E_RNA) where: Base-Base interactions energy: -264.149 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.036 local terms energy: -135.042608 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -379.477899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.477899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477899 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.100 local terms energy: -126.919943 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -381.136003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.136003 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.060 local terms energy: -126.658108 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -369.010708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.010708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.010708 (E_RNA) where: Base-Base interactions energy: -253.517 where: short stacking energy: -105.566 Base-Backbone interact. energy: -0.007 local terms energy: -115.486808 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.610 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -351.545969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.545969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545969 (E_RNA) where: Base-Base interactions energy: -236.221 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.029 local terms energy: -115.296150 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -349.653571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.653571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.653571 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -106.389 Base-Backbone interact. energy: 0.149 local terms energy: -102.292384 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -252.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.320375 (E_RNA) where: Base-Base interactions energy: -170.625 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.409 local terms energy: -81.286365 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -24.252 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -255.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.821789 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.343 local terms energy: -99.613209 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -126.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.504685 (E_RNA) where: Base-Base interactions energy: -65.933 where: short stacking energy: -37.436 Base-Backbone interact. energy: 0.942 local terms energy: -61.514553 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.301 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.710804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.710804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.710804 (E_RNA) where: Base-Base interactions energy: -45.796 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.868 local terms energy: -65.047291 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -1.328 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -391.622537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.622537 (E_RNA) where: Base-Base interactions energy: -264.989 where: short stacking energy: -123.113 Base-Backbone interact. energy: -1.750 local terms energy: -124.883667 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -38.999 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -382.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.731679 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.215 local terms energy: -120.989453 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -373.916467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.916467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.916467 (E_RNA) where: Base-Base interactions energy: -259.939 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.268 local terms energy: -113.709461 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -15.226 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: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -363.667681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.667681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.667681 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.109 local terms energy: -113.568126 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -357.918413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.918413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.918413 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -103.577 Base-Backbone interact. energy: -0.088 local terms energy: -115.938695 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -35.149 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -346.920512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.920512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.920512 (E_RNA) where: Base-Base interactions energy: -242.529 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.521 local terms energy: -103.870283 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -27.062 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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -237.549912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.549912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.549912 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -64.607 Base-Backbone interact. energy: 0.325 local terms energy: -92.883924 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -14.306 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -230.214154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214154 (E_RNA) where: Base-Base interactions energy: -150.661 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.466 local terms energy: -79.087356 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -18.728 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -134.478503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.478503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.478503 (E_RNA) where: Base-Base interactions energy: -69.252 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.513 local terms energy: -64.713668 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -1.495 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -101.713902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.713902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.713902 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.438 local terms energy: -66.769487 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -393.255603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.255603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.255603 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.033 local terms energy: -131.007307 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -396.249071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249071 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.028 local terms energy: -133.603217 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -383.387640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387640 (E_RNA) where: Base-Base interactions energy: -265.101 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.590 local terms energy: -117.696023 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.491 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -359.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641603 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.413 local terms energy: -112.943474 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -372.877442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.877442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877442 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.006 local terms energy: -118.819238 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -348.730975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.730975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.730975 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.480 local terms energy: -105.243302 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -265.130905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.130905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.130905 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.229 local terms energy: -84.314384 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -214.727841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.727841 (E_RNA) where: Base-Base interactions energy: -132.112 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.570 local terms energy: -82.046606 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -138.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.309825 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -44.402 Base-Backbone interact. energy: 1.428 local terms energy: -80.758584 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -8.730 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -106.945783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945783 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.473 local terms energy: -67.590875 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -391.166630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166630 (E_RNA) where: Base-Base interactions energy: -264.807 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.015 local terms energy: -126.344498 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -386.816482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.816482 (E_RNA) where: Base-Base interactions energy: -260.606 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.033 local terms energy: -126.176798 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.944 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -375.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518249 (E_RNA) where: Base-Base interactions energy: -256.452 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.088 local terms energy: -118.978531 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -18.444 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -379.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660202 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.591 local terms energy: -116.389597 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -359.799656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.799656 (E_RNA) where: Base-Base interactions energy: -242.072 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.424 local terms energy: -117.303664 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -354.363056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363056 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.100 local terms energy: -114.426011 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -31.383 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: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -261.876987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.876987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.876987 (E_RNA) where: Base-Base interactions energy: -161.543 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.399 local terms energy: -99.934574 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -202.440478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.440478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.440478 (E_RNA) where: Base-Base interactions energy: -128.478 where: short stacking energy: -58.712 Base-Backbone interact. energy: -1.660 local terms energy: -72.302498 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -118.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793746 (E_RNA) where: Base-Base interactions energy: -49.456 where: short stacking energy: -31.334 Base-Backbone interact. energy: -0.874 local terms energy: -68.463934 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -142.619999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.619999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.619999 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -24.598 Base-Backbone interact. energy: -1.116 local terms energy: -80.660142 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -390.865221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865221 (E_RNA) where: Base-Base interactions energy: -264.236 where: short stacking energy: -117.784 Base-Backbone interact. energy: -1.084 local terms energy: -125.545634 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -378.028099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028099 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.536 local terms energy: -123.009939 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -377.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.016552 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -110.576 Base-Backbone interact. energy: -0.188 local terms energy: -124.056736 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.471 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -368.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204387 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.796 local terms energy: -119.506849 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -355.128793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.128793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.128793 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -102.946 Base-Backbone interact. energy: 1.497 local terms energy: -120.060448 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -32.662 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -339.926549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.926549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.926549 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -96.269 Base-Backbone interact. energy: 2.792 local terms energy: -116.168894 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.322 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: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -310.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.347662 (E_RNA) where: Base-Base interactions energy: -195.638 where: short stacking energy: -83.425 Base-Backbone interact. energy: -0.135 local terms energy: -114.574527 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -27.716 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -197.222764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.222764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.222764 (E_RNA) where: Base-Base interactions energy: -119.189 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.143 local terms energy: -77.890731 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -138.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.797681 (E_RNA) where: Base-Base interactions energy: -79.777 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.623 local terms energy: -58.398427 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -159.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.900708 (E_RNA) where: Base-Base interactions energy: -95.728 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.222 local terms energy: -63.949854 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -393.637623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.637623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637623 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.097 local terms energy: -122.594808 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -376.806590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.806590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.806590 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -117.571 Base-Backbone interact. energy: 0.196 local terms energy: -117.057813 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -375.340324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.340324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.340324 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.073 local terms energy: -121.445695 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -369.434200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.434200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.434200 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.003 local terms energy: -117.917142 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -365.712255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.712255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712255 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.006 local terms energy: -114.500555 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.228 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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -314.473756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.473756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.473756 (E_RNA) where: Base-Base interactions energy: -213.654 where: short stacking energy: -86.535 Base-Backbone interact. energy: 2.069 local terms energy: -102.888219 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -21.246 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -299.681271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.681271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.681271 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.105 local terms energy: -90.842068 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -171.048244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.048244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.048244 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.424 local terms energy: -70.870527 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -112.875531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.875531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.875531 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.172 local terms energy: -74.226876 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -12.313 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -105.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.254839 (E_RNA) where: Base-Base interactions energy: -42.326 where: short stacking energy: -39.468 Base-Backbone interact. energy: 0.357 local terms energy: -63.285444 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -398.654190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.654190 (E_RNA) where: Base-Base interactions energy: -272.120 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.909 local terms energy: -125.625276 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -377.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460471 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.351 local terms energy: -123.367681 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -378.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.352868 (E_RNA) where: Base-Base interactions energy: -262.843 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.005 local terms energy: -115.504793 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -383.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826636 (E_RNA) where: Base-Base interactions energy: -261.559 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.130 local terms energy: -122.137986 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -349.942209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942209 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.040 local terms energy: -110.519625 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -29.649 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: 470 Temperature: 1.150000 Total energy: -316.688827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.688827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.688827 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -83.769 Base-Backbone interact. energy: -1.135 local terms energy: -96.466589 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -350.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692738 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.061 local terms energy: -118.725508 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -170.912326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.912326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.912326 (E_RNA) where: Base-Base interactions energy: -97.058 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.005 local terms energy: -73.849867 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -104.287042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.287042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.287042 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.488 local terms energy: -69.574440 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -114.866299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.866299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.866299 (E_RNA) where: Base-Base interactions energy: -51.040 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.300 local terms energy: -63.525950 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -389.694065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.694065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.694065 (E_RNA) where: Base-Base interactions energy: -264.220 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.704 local terms energy: -124.770632 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -381.997498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.997498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.997498 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.892 local terms energy: -123.439640 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -35.835 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -380.394061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.394061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.394061 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.001 local terms energy: -127.125917 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.899 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -370.425602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425602 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.075 local terms energy: -125.931207 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -344.736771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.736771 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.870 local terms energy: -99.980117 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -355.697024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.697024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.697024 (E_RNA) where: Base-Base interactions energy: -247.306 where: short stacking energy: -112.971 Base-Backbone interact. energy: -1.695 local terms energy: -106.696031 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -9.698 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -303.460771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.460771 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.566 local terms energy: -90.617749 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -169.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.186843 (E_RNA) where: Base-Base interactions energy: -86.824 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.238 local terms energy: -82.124994 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -15.129 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -113.567372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.567372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.567372 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.175 local terms energy: -66.451743 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -118.460323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460323 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.057 local terms energy: -73.586269 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -388.843924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843924 (E_RNA) where: Base-Base interactions energy: -258.916 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.470 local terms energy: -129.457526 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.187 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -387.472695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.472695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.472695 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.212 local terms energy: -127.107374 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -379.208197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208197 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.008 local terms energy: -118.935278 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -16.407 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: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -383.403575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.403575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.403575 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -108.084 Base-Backbone interact. energy: -1.649 local terms energy: -125.144199 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.320 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -364.063878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.063878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063878 (E_RNA) where: Base-Base interactions energy: -249.588 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.790 local terms energy: -113.685711 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.576 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -361.009530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.009530 (E_RNA) where: Base-Base interactions energy: -246.331 where: short stacking energy: -108.486 Base-Backbone interact. energy: -1.624 local terms energy: -113.054625 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -293.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842769 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.420 local terms energy: -99.163689 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -22.128 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -165.623973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.623973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.623973 (E_RNA) where: Base-Base interactions energy: -104.188 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.395 local terms energy: -61.041177 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -121.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048864 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -40.218 Base-Backbone interact. energy: 0.888 local terms energy: -81.718470 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -111.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.989367 (E_RNA) where: Base-Base interactions energy: -37.752 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.600 local terms energy: -73.637458 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.074 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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -395.458553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.458553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.458553 (E_RNA) where: Base-Base interactions energy: -270.686 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.104 local terms energy: -124.667631 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -394.169489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169489 (E_RNA) where: Base-Base interactions energy: -269.072 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.001 local terms energy: -125.097282 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -375.639836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.639836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639836 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.039 local terms energy: -124.046821 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -375.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.108849 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.000 local terms energy: -114.457549 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -367.750274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.750274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.750274 (E_RNA) where: Base-Base interactions energy: -247.866 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.001 local terms energy: -119.882854 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -333.697260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697260 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.077 local terms energy: -101.150904 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -311.664825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.664825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.664825 (E_RNA) where: Base-Base interactions energy: -208.209 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.117 local terms energy: -103.338298 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -196.034486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.034486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.034486 (E_RNA) where: Base-Base interactions energy: -109.827 where: short stacking energy: -47.159 Base-Backbone interact. energy: 0.073 local terms energy: -86.280527 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -6.646 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -141.415873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.415873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.415873 (E_RNA) where: Base-Base interactions energy: -68.361 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.094 local terms energy: -72.960701 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -10.720 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: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -109.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.815760 (E_RNA) where: Base-Base interactions energy: -37.212 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.941 local terms energy: -71.662965 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -399.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.022170 (E_RNA) where: Base-Base interactions energy: -273.304 where: short stacking energy: -123.417 Base-Backbone interact. energy: -1.474 local terms energy: -124.244714 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -390.176017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.176017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176017 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.414 local terms energy: -125.150277 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.446 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -371.723022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723022 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.631 local terms energy: -121.266719 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -17.557 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -376.488905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.488905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.488905 (E_RNA) where: Base-Base interactions energy: -257.588 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.061 local terms energy: -118.839657 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -19.110 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -374.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.937493 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.161 local terms energy: -116.783613 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -342.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.235871 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.106 local terms energy: -103.673495 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -302.973565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.973565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973565 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.025 local terms energy: -96.921679 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -252.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638597 (E_RNA) where: Base-Base interactions energy: -169.696 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.452 local terms energy: -82.490570 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.455 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -121.762984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.762984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.762984 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.121 local terms energy: -81.134825 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -107.963044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.963044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.963044 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.534 local terms energy: -71.386168 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -2.100 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: 475 Temperature: 0.900000 Total energy: -405.790369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.790369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.790369 (E_RNA) where: Base-Base interactions energy: -275.119 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.043 local terms energy: -130.628214 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -391.714849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.714849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714849 (E_RNA) where: Base-Base interactions energy: -267.257 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.640 local terms energy: -123.817790 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -361.756767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.756767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756767 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.791 local terms energy: -115.042129 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -374.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.089228 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.605 local terms energy: -123.271047 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -352.671786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671786 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.541 local terms energy: -102.429053 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -347.558480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558480 (E_RNA) where: Base-Base interactions energy: -240.248 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.087 local terms energy: -107.223372 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -277.520006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.520006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.520006 (E_RNA) where: Base-Base interactions energy: -181.626 where: short stacking energy: -77.778 Base-Backbone interact. energy: -0.062 local terms energy: -95.831608 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.323 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -247.079155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.079155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.079155 (E_RNA) where: Base-Base interactions energy: -159.953 where: short stacking energy: -59.376 Base-Backbone interact. energy: -1.269 local terms energy: -85.857900 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -116.137123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.137123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.137123 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -18.774 Base-Backbone interact. energy: -0.172 local terms energy: -79.092664 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -113.647083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.647083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.647083 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.255 local terms energy: -68.863855 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -394.118962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.118962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.118962 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -115.621 Base-Backbone interact. energy: -1.340 local terms energy: -126.117232 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.263288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.263288 (E_RNA) where: Base-Base interactions energy: -258.686 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.233 local terms energy: -125.344973 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -386.714160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714160 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.218 local terms energy: -117.815544 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -375.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242188 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.853 local terms energy: -122.472122 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -362.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448561 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.001 local terms energy: -117.404584 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -333.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.824893 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -98.209 Base-Backbone interact. energy: 1.558 local terms energy: -102.263756 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -16.888 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -286.452047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.452047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.452047 (E_RNA) where: Base-Base interactions energy: -182.316 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.417 local terms energy: -103.719962 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -227.319790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.319790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319790 (E_RNA) where: Base-Base interactions energy: -155.593 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.675 local terms energy: -71.051324 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: 1.656 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -128.357771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357771 (E_RNA) where: Base-Base interactions energy: -57.577 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.122 local terms energy: -70.659166 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -9.801 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: 476 Temperature: 1.350000 Total energy: -100.024885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.024885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.024885 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -32.212 Base-Backbone interact. energy: -0.149 local terms energy: -67.664275 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -389.773828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.773828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.773828 (E_RNA) where: Base-Base interactions energy: -274.049 where: short stacking energy: -113.512 Base-Backbone interact. energy: 0.080 local terms energy: -115.804688 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -34.112 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -379.891395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891395 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.019 local terms energy: -123.696130 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -381.956309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.956309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.956309 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.042 local terms energy: -123.550282 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -362.722312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722312 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -111.020 Base-Backbone interact. energy: 0.182 local terms energy: -113.328907 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -362.746859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.746859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746859 (E_RNA) where: Base-Base interactions energy: -248.117 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.285 local terms energy: -114.344842 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -315.924806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.924806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.924806 (E_RNA) where: Base-Base interactions energy: -216.807 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.051 local terms energy: -99.067505 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -299.367732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367732 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.261 local terms energy: -106.617415 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -21.108 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -220.984284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.984284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984284 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -60.033 Base-Backbone interact. energy: -1.032 local terms energy: -81.332562 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -7.864 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -117.266754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266754 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -39.887 Base-Backbone interact. energy: 0.099 local terms energy: -77.269591 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.574566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.574566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.574566 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.031 local terms energy: -85.098087 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.673 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -385.794852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794852 (E_RNA) where: Base-Base interactions energy: -265.983 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.415 local terms energy: -119.397347 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.485 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: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -377.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.568090 (E_RNA) where: Base-Base interactions energy: -252.311 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.045 local terms energy: -125.211932 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -379.552127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552127 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.024 local terms energy: -127.771024 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.780 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -367.771755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771755 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -115.672 Base-Backbone interact. energy: -0.092 local terms energy: -115.451509 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -354.122073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.122073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122073 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.023 local terms energy: -123.573102 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -322.774389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.774389 (E_RNA) where: Base-Base interactions energy: -212.941 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.803 local terms energy: -109.031164 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -324.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.936225 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.018 local terms energy: -99.905192 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -228.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.569575 (E_RNA) where: Base-Base interactions energy: -147.445 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.380 local terms energy: -80.745158 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -120.338753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.338753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.338753 (E_RNA) where: Base-Base interactions energy: -50.567 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.325 local terms energy: -69.446195 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -113.048522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.048522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.048522 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -16.820 Base-Backbone interact. energy: -0.292 local terms energy: -74.634876 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -392.043928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.043928 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.456 local terms energy: -115.925535 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -385.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573382 (E_RNA) where: Base-Base interactions energy: -261.306 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.649 local terms energy: -123.617967 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -376.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781016 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.028 local terms energy: -117.612314 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -376.383907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.383907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383907 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.574 local terms energy: -122.985493 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -367.273541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273541 (E_RNA) where: Base-Base interactions energy: -250.933 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.003 local terms energy: -116.336997 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -354.297025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.297025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.297025 (E_RNA) where: Base-Base interactions energy: -235.838 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.074 local terms energy: -118.384912 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -309.829336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.829336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.829336 (E_RNA) where: Base-Base interactions energy: -209.056 where: short stacking energy: -78.926 Base-Backbone interact. energy: 0.017 local terms energy: -100.790231 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.624 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -229.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.848019 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.268 local terms energy: -66.962545 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -117.677356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.677356 (E_RNA) where: Base-Base interactions energy: -40.028 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.535 local terms energy: -77.114083 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -0.212 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -109.637428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.637428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.637428 (E_RNA) where: Base-Base interactions energy: -41.798 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.456 local terms energy: -67.383215 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -386.482652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.482652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482652 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.002 local terms energy: -121.029174 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -18.930 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -393.270357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270357 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.427 local terms energy: -125.563240 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.841 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -379.469059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.469059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.469059 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -125.513 Base-Backbone interact. energy: -0.216 local terms energy: -111.219593 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -363.658628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658628 (E_RNA) where: Base-Base interactions energy: -245.172 where: short stacking energy: -114.327 Base-Backbone interact. energy: -0.022 local terms energy: -118.464350 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -357.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.814846 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.501 local terms energy: -115.854764 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.052 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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -348.703405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.703405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.703405 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.092 local terms energy: -105.961689 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -312.402179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402179 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.638 local terms energy: -91.134580 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -233.263513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.263513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.263513 (E_RNA) where: Base-Base interactions energy: -149.073 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.526 local terms energy: -83.664966 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -10.189 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: 480 Temperature: 1.300000 Total energy: -109.507754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.507754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.507754 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -32.752 Base-Backbone interact. energy: -0.092 local terms energy: -67.469646 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -116.301631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301631 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -42.383 Base-Backbone interact. energy: -0.382 local terms energy: -73.535761 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -392.473580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473580 (E_RNA) where: Base-Base interactions energy: -265.653 where: short stacking energy: -118.919 Base-Backbone interact. energy: 1.062 local terms energy: -127.882597 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.495 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -394.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.485183 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.076 local terms energy: -124.078395 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.082 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -369.444239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.444239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.444239 (E_RNA) where: Base-Base interactions energy: -241.222 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.024 local terms energy: -128.198435 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -365.919219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.919219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.919219 (E_RNA) where: Base-Base interactions energy: -246.975 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.244 local terms energy: -118.700491 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.683 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -354.348549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.348549 (E_RNA) where: Base-Base interactions energy: -249.259 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.164 local terms energy: -104.925526 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.794 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: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -350.914291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914291 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.014 local terms energy: -118.080212 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -300.322172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.322172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322172 (E_RNA) where: Base-Base interactions energy: -206.241 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.572 local terms energy: -93.508952 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -211.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.881316 (E_RNA) where: Base-Base interactions energy: -123.937 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.165 local terms energy: -87.779123 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -14.319 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -139.797474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.797474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797474 (E_RNA) where: Base-Base interactions energy: -62.244 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.606 local terms energy: -78.158980 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -10.337 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -106.473416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.473416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.473416 (E_RNA) where: Base-Base interactions energy: -37.209 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.699 local terms energy: -68.565790 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -387.669030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.669030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.669030 (E_RNA) where: Base-Base interactions energy: -264.429 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.090 local terms energy: -123.150340 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -378.972199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.972199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.972199 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.367 local terms energy: -122.251604 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.950 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: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -368.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405992 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.108 local terms energy: -110.787848 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -375.294394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.294394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294394 (E_RNA) where: Base-Base interactions energy: -252.632 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.174 local terms energy: -122.488147 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -354.838356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.838356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.838356 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.101 local terms energy: -116.538083 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -355.585239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.585239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.585239 (E_RNA) where: Base-Base interactions energy: -242.050 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.157 local terms energy: -113.378331 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -301.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.813908 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.457 local terms energy: -98.326614 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -19.902 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -215.822610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.822610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.822610 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -54.991 Base-Backbone interact. energy: -0.059 local terms energy: -84.542484 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -114.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.236482 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -33.228 Base-Backbone interact. energy: -0.130 local terms energy: -68.153975 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -103.774008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.774008 (E_RNA) where: Base-Base interactions energy: -30.669 where: short stacking energy: -24.422 Base-Backbone interact. energy: -0.933 local terms energy: -72.171146 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -397.673956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673956 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.676 local terms energy: -116.475808 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -381.452228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.452228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452228 (E_RNA) where: Base-Base interactions energy: -262.424 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.363 local terms energy: -118.665248 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -377.827714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827714 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.094 local terms energy: -122.768613 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -370.270722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.270722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.270722 (E_RNA) where: Base-Base interactions energy: -259.100 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.286 local terms energy: -110.884194 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.485 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -322.288813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.288813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.288813 (E_RNA) where: Base-Base interactions energy: -226.465 where: short stacking energy: -91.613 Base-Backbone interact. energy: -0.348 local terms energy: -95.476489 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -364.611359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611359 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -109.472 Base-Backbone interact. energy: -0.012 local terms energy: -116.188835 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -16.720 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -295.223053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.223053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.223053 (E_RNA) where: Base-Base interactions energy: -187.808 where: short stacking energy: -72.831 Base-Backbone interact. energy: -1.342 local terms energy: -106.073097 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -201.976800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.976800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.976800 (E_RNA) where: Base-Base interactions energy: -113.795 where: short stacking energy: -55.911 Base-Backbone interact. energy: 1.003 local terms energy: -89.184749 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -125.756383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.756383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.756383 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.014 local terms energy: -73.121884 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -118.450809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.450809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.450809 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.473 local terms energy: -73.784070 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -396.286600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.286600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.286600 (E_RNA) where: Base-Base interactions energy: -272.763 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.105 local terms energy: -123.417837 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -386.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196800 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.001 local terms energy: -123.717593 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -371.381437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.381437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381437 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.528 local terms energy: -120.732741 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -363.395076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395076 (E_RNA) where: Base-Base interactions energy: -245.072 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.641 local terms energy: -117.682414 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -364.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382789 (E_RNA) where: Base-Base interactions energy: -237.768 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.588 local terms energy: -126.026340 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -318.378898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.378898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.378898 (E_RNA) where: Base-Base interactions energy: -212.287 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.020 local terms energy: -106.071895 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -317.602210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.602210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602210 (E_RNA) where: Base-Base interactions energy: -219.018 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.442 local terms energy: -98.143070 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -247.263561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.263561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.263561 (E_RNA) where: Base-Base interactions energy: -160.247 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.239 local terms energy: -86.777009 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -128.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.185172 (E_RNA) where: Base-Base interactions energy: -59.512 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.226 local terms energy: -68.446922 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -12.301 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -105.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.874149 (E_RNA) where: Base-Base interactions energy: -35.003 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.214 local terms energy: -70.657987 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -387.530720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.530720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530720 (E_RNA) where: Base-Base interactions energy: -252.605 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.811 local terms energy: -134.114327 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -391.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.179723 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.430 local terms energy: -129.521573 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -374.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805330 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.014 local terms energy: -122.892689 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -363.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610530 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.509 local terms energy: -119.759884 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -376.236544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236544 (E_RNA) where: Base-Base interactions energy: -260.085 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.000 local terms energy: -116.151105 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -341.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.899533 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.353 local terms energy: -106.283902 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.750 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -289.470056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.470056 (E_RNA) where: Base-Base interactions energy: -190.842 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.317 local terms energy: -98.311274 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.859 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: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -236.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814054 (E_RNA) where: Base-Base interactions energy: -149.249 where: short stacking energy: -59.347 Base-Backbone interact. energy: -1.361 local terms energy: -86.203585 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -116.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.889526 (E_RNA) where: Base-Base interactions energy: -42.415 where: short stacking energy: -35.328 Base-Backbone interact. energy: -0.271 local terms energy: -74.203340 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: 0.555 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: 485 Temperature: 1.350000 Total energy: -115.815211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.815211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.815211 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.373 local terms energy: -71.446642 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -397.197468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197468 (E_RNA) where: Base-Base interactions energy: -270.260 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.009 local terms energy: -126.928429 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -22.596 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -387.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.941282 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -115.755 Base-Backbone interact. energy: -0.011 local terms energy: -130.111012 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -381.225458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.225458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.225458 (E_RNA) where: Base-Base interactions energy: -260.134 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.058 local terms energy: -121.033068 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.915 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: 486 Temperature: 1.050000 Total energy: -373.482724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.482724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.482724 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.023 local terms energy: -123.298301 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -369.272174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.272174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272174 (E_RNA) where: Base-Base interactions energy: -251.755 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.026 local terms energy: -117.491305 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -339.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.441092 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.288 local terms energy: -109.279947 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -285.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.201218 (E_RNA) where: Base-Base interactions energy: -199.790 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.592 local terms energy: -84.818766 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -202.325025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.325025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.325025 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -57.826 Base-Backbone interact. energy: -1.192 local terms energy: -81.085815 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.503 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -124.416253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.416253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.416253 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -38.397 Base-Backbone interact. energy: 0.542 local terms energy: -74.537472 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -0.755 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -115.802503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.802503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.802503 (E_RNA) where: Base-Base interactions energy: -41.808 where: short stacking energy: -26.538 Base-Backbone interact. energy: -0.495 local terms energy: -73.499611 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -396.511663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.511663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.511663 (E_RNA) where: Base-Base interactions energy: -264.569 where: short stacking energy: -125.856 Base-Backbone interact. energy: -1.336 local terms energy: -130.606996 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -387.712826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.712826 (E_RNA) where: Base-Base interactions energy: -257.094 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.730 local terms energy: -129.889082 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.836 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -390.984622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.984622 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.726 local terms energy: -124.233897 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -362.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759541 (E_RNA) where: Base-Base interactions energy: -252.966 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.143 local terms energy: -109.650831 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -370.915095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.915095 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.404 local terms energy: -117.831707 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -16.890 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: 487 Temperature: 1.150000 Total energy: -352.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.673888 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.010 local terms energy: -108.088781 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -287.594883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.594883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.594883 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -77.149 Base-Backbone interact. energy: 1.102 local terms energy: -72.230371 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -195.394244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.394244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.394244 (E_RNA) where: Base-Base interactions energy: -122.108 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.146 local terms energy: -73.140275 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -110.869056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869056 (E_RNA) where: Base-Base interactions energy: -35.737 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.374 local terms energy: -74.758201 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -112.604817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.604817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.604817 (E_RNA) where: Base-Base interactions energy: -55.415 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.367 local terms energy: -56.822745 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: 0.484 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -385.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.065257 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.732 local terms energy: -119.073526 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.588 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -384.205034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.205034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.205034 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.112 local terms energy: -126.996567 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.201 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -384.879838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.879838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879838 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.020 local terms energy: -123.183780 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.800 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -384.739297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.739297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.739297 (E_RNA) where: Base-Base interactions energy: -254.298 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.031 local terms energy: -130.409957 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -361.564740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.564740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564740 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.599 local terms energy: -109.097903 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -32.522 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -366.200186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.200186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.200186 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.044 local terms energy: -110.206747 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -294.007391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.007391 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.651 local terms energy: -99.850469 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -215.821361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.821361 (E_RNA) where: Base-Base interactions energy: -135.254 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.191 local terms energy: -80.375817 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -111.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.659833 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -29.356 Base-Backbone interact. energy: 1.708 local terms energy: -71.431253 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -0.397 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -113.619146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619146 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.018 local terms energy: -53.624018 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -385.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.176039 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -116.644 Base-Backbone interact. energy: -0.017 local terms energy: -119.281819 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -36.358 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -390.320694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320694 (E_RNA) where: Base-Base interactions energy: -258.120 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.448 local terms energy: -131.752884 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -374.004486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.004486 (E_RNA) where: Base-Base interactions energy: -251.329 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.373 local terms energy: -122.302569 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.759 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -368.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224464 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.008 local terms energy: -113.668407 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -358.838630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838630 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.245 local terms energy: -106.841268 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -304.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.429768 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.100 local terms energy: -89.722763 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -350.019716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019716 (E_RNA) where: Base-Base interactions energy: -241.461 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.040 local terms energy: -108.519224 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -218.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.945651 (E_RNA) where: Base-Base interactions energy: -130.291 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.254 local terms energy: -88.400730 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -127.893284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.893284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.893284 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.326 local terms energy: -76.414529 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -102.965455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.965455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.965455 (E_RNA) where: Base-Base interactions energy: -26.115 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.199 local terms energy: -76.651050 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -390.769957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769957 (E_RNA) where: Base-Base interactions energy: -260.101 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.334 local terms energy: -130.334804 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.816 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -385.616952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.616952 (E_RNA) where: Base-Base interactions energy: -265.013 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.100 local terms energy: -120.503854 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -363.761734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.761734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.761734 (E_RNA) where: Base-Base interactions energy: -249.928 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.130 local terms energy: -113.703954 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -365.165963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165963 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -114.167 Base-Backbone interact. energy: -0.013 local terms energy: -108.398769 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -355.061699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.061699 (E_RNA) where: Base-Base interactions energy: -248.189 where: short stacking energy: -105.440 Base-Backbone interact. energy: -1.154 local terms energy: -105.718681 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -308.157237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.157237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157237 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.119 local terms energy: -97.787874 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -343.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338109 (E_RNA) where: Base-Base interactions energy: -227.592 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.003 local terms energy: -115.742521 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -188.177450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.177450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.177450 (E_RNA) where: Base-Base interactions energy: -103.353 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.803 local terms energy: -84.021158 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -123.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.945413 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.332 local terms energy: -66.668674 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -112.016432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.016432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.016432 (E_RNA) where: Base-Base interactions energy: -42.502 where: short stacking energy: -40.281 Base-Backbone interact. energy: 0.361 local terms energy: -69.875969 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -386.751994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.751994 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.286 local terms energy: -127.577278 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.381 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: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -388.846835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.846835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.846835 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.000 local terms energy: -124.217245 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -384.311811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311811 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.651 local terms energy: -118.581934 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -366.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.974950 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.808 local terms energy: -118.280852 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -361.397047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.397047 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.700 local terms energy: -104.026499 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -350.588777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.588777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.588777 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -103.904 Base-Backbone interact. energy: 0.642 local terms energy: -113.842164 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -305.227761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227761 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -72.215 Base-Backbone interact. energy: -1.958 local terms energy: -101.852518 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -178.977561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.977561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.977561 (E_RNA) where: Base-Base interactions energy: -95.622 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.222 local terms energy: -83.133496 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -113.781348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.781348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.781348 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -36.422 Base-Backbone interact. energy: 0.094 local terms energy: -71.023520 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -121.953174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.953174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.953174 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -39.928 Base-Backbone interact. energy: -0.079 local terms energy: -82.046341 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -393.423485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.423485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.423485 (E_RNA) where: Base-Base interactions energy: -262.781 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.433 local terms energy: -130.209189 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -385.404256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404256 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -112.963 Base-Backbone interact. energy: 0.850 local terms energy: -120.268690 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -382.715948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.715948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.715948 (E_RNA) where: Base-Base interactions energy: -257.807 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.019 local terms energy: -124.889891 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -378.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526423 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.077 local terms energy: -121.507493 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.869 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -362.754006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754006 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.031 local terms energy: -116.570585 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -34.485 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -357.291113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.291113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.291113 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.020 local terms energy: -114.377183 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -312.487216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.487216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.487216 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -86.674 Base-Backbone interact. energy: 1.409 local terms energy: -89.349934 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -27.825 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: 492 Temperature: 1.250000 Total energy: -173.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.063910 (E_RNA) where: Base-Base interactions energy: -99.405 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.467 local terms energy: -73.191004 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -0.411 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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -110.174926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.174926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.174926 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -38.091 Base-Backbone interact. energy: 0.100 local terms energy: -72.184215 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -106.315508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.315508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315508 (E_RNA) where: Base-Base interactions energy: -44.198 where: short stacking energy: -17.744 Base-Backbone interact. energy: -1.382 local terms energy: -60.735531 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -394.150403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.150403 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.015 local terms energy: -121.963007 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -383.973162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.973162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.973162 (E_RNA) where: Base-Base interactions energy: -260.049 where: short stacking energy: -121.730 Base-Backbone interact. energy: -1.014 local terms energy: -122.910677 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -18.416 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: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -372.446445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446445 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.284 local terms energy: -121.731512 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -368.515782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515782 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.067 local terms energy: -122.555229 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -18.548 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -373.252880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.252880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.252880 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.195 local terms energy: -114.364339 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -11.556 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -349.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.149126 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.546 local terms energy: -112.850309 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -30.299 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: 493 Temperature: 1.200000 Total energy: -328.792685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.792685 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -84.510 Base-Backbone interact. energy: -1.349 local terms energy: -102.688956 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -27.408 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -191.507776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.507776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.507776 (E_RNA) where: Base-Base interactions energy: -111.271 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.519 local terms energy: -79.717905 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -114.523940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.523940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.523940 (E_RNA) where: Base-Base interactions energy: -47.773 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.364 local terms energy: -66.387589 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.445 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -113.584967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.584967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.584967 (E_RNA) where: Base-Base interactions energy: -41.348 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.195 local terms energy: -72.041913 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -4.619 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: 494 Temperature: 0.900000 Total energy: -385.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.004954 (E_RNA) where: Base-Base interactions energy: -253.102 where: short stacking energy: -114.005 Base-Backbone interact. energy: -1.299 local terms energy: -130.604151 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -386.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989825 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.153 local terms energy: -124.996004 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -377.535243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.535243 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -112.846 Base-Backbone interact. energy: 1.187 local terms energy: -132.431116 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -375.588092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.588092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588092 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -115.989 Base-Backbone interact. energy: -1.579 local terms energy: -116.723580 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -365.019745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.019745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.019745 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.920 local terms energy: -111.701572 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -357.478686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.478686 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.192 local terms energy: -104.083893 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -325.596847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.596847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.596847 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.262 local terms energy: -109.787502 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -26.022 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: 494 Temperature: 1.250000 Total energy: -279.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.202129 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.347 local terms energy: -92.595714 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -113.691252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.691252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.691252 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.216 local terms energy: -57.634159 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -111.215075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.215075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.215075 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.062 local terms energy: -72.805023 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -390.421049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.421049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.421049 (E_RNA) where: Base-Base interactions energy: -265.531 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.026 local terms energy: -124.863857 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -389.175819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.175819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175819 (E_RNA) where: Base-Base interactions energy: -257.050 where: short stacking energy: -121.115 Base-Backbone interact. energy: -1.634 local terms energy: -130.491962 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -383.152984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152984 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.921 local terms energy: -123.394036 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -361.983751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.983751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983751 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.006 local terms energy: -114.071552 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -34.142 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -353.104425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.104425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.104425 (E_RNA) where: Base-Base interactions energy: -241.986 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.117 local terms energy: -111.000688 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -357.211703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.211703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211703 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.426 local terms energy: -114.804314 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.477 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -306.914342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.914342 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.124 local terms energy: -102.273202 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -296.201372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201372 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -75.850 Base-Backbone interact. energy: 0.173 local terms energy: -104.621095 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -114.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.085354 (E_RNA) where: Base-Base interactions energy: -49.470 where: short stacking energy: -39.930 Base-Backbone interact. energy: 2.646 local terms energy: -67.261364 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -2.238 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -109.041614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.041614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.041614 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -35.475 Base-Backbone interact. energy: -0.129 local terms energy: -73.437839 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -398.423085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.423085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.423085 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -120.081 Base-Backbone interact. energy: -2.159 local terms energy: -129.251143 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -397.082461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.082461 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.902 local terms energy: -129.453265 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -372.024511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024511 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -115.161 Base-Backbone interact. energy: -1.208 local terms energy: -115.660635 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -370.272539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272539 (E_RNA) where: Base-Base interactions energy: -248.687 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.017 local terms energy: -121.568571 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.866062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.866062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.866062 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.005 local terms energy: -119.612325 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -354.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.431479 (E_RNA) where: Base-Base interactions energy: -246.495 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.050 local terms energy: -107.886259 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -291.996046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.996046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996046 (E_RNA) where: Base-Base interactions energy: -196.524 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.258 local terms energy: -95.214450 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -22.287 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -305.512200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.512200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.512200 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -83.898 Base-Backbone interact. energy: -0.645 local terms energy: -100.680965 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -130.936892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.936892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.936892 (E_RNA) where: Base-Base interactions energy: -52.532 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.052 local terms energy: -78.353455 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -113.752941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.752941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.752941 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -34.634 Base-Backbone interact. energy: -0.325 local terms energy: -71.343174 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -8.596 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -395.868259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.868259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868259 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.815 local terms energy: -131.603198 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -378.997325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.997325 (E_RNA) where: Base-Base interactions energy: -253.609 where: short stacking energy: -115.435 Base-Backbone interact. energy: 0.603 local terms energy: -125.991307 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -376.965912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.965912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.965912 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.145 local terms energy: -120.613672 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -370.732438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.732438 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.294 local terms energy: -117.805029 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -348.335487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.335487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335487 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.028 local terms energy: -112.827552 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -343.557658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.557658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.557658 (E_RNA) where: Base-Base interactions energy: -233.450 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.618 local terms energy: -109.489173 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -308.272033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.272033 (E_RNA) where: Base-Base interactions energy: -208.351 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.041 local terms energy: -99.880267 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -306.544495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544495 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.394 local terms energy: -105.681363 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.302 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: 497 Temperature: 1.300000 Total energy: -111.799605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.799605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.799605 (E_RNA) where: Base-Base interactions energy: -25.725 where: short stacking energy: -25.578 Base-Backbone interact. energy: -1.434 local terms energy: -84.639726 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -107.855293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.855293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.855293 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -31.775 Base-Backbone interact. energy: -0.080 local terms energy: -68.176705 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -1.047 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -393.761774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.761774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.761774 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.356 local terms energy: -130.656351 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -380.037548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037548 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.052 local terms energy: -118.875239 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -383.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.039324 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.001 local terms energy: -123.524948 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -34.399 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -362.701395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.701395 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.021 local terms energy: -117.393888 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -372.927691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.927691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.927691 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -107.205 Base-Backbone interact. energy: 0.480 local terms energy: -115.382300 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -353.541814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541814 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.324 local terms energy: -122.128974 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -14.941 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -303.734088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.734088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.734088 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -82.576 Base-Backbone interact. energy: 2.230 local terms energy: -103.617945 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.566 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -304.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477646 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -89.131 Base-Backbone interact. energy: 0.832 local terms energy: -93.213517 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -117.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.777920 (E_RNA) where: Base-Base interactions energy: -57.604 where: short stacking energy: -37.183 Base-Backbone interact. energy: -0.625 local terms energy: -59.548412 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 5.818 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: 498 Temperature: 1.350000 Total energy: -104.084249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.084249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084249 (E_RNA) where: Base-Base interactions energy: -34.926 where: short stacking energy: -29.614 Base-Backbone interact. energy: 0.783 local terms energy: -69.941626 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: 0.364 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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -385.146926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.146926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.146926 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.008 local terms energy: -131.004532 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -392.909727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.909727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.909727 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.044 local terms energy: -131.116133 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -387.685378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.685378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.685378 (E_RNA) where: Base-Base interactions energy: -268.554 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.301 local terms energy: -118.830951 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -368.013015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.013015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013015 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.000 local terms energy: -115.236759 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -362.247293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247293 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.017 local terms energy: -115.891754 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -354.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875608 (E_RNA) where: Base-Base interactions energy: -247.919 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.009 local terms energy: -106.947305 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -321.548814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548814 (E_RNA) where: Base-Base interactions energy: -221.173 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.116 local terms energy: -100.259645 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.876 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: 499 Temperature: 1.250000 Total energy: -295.122756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.122756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.122756 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.555 local terms energy: -79.726932 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -114.361816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.361816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.361816 (E_RNA) where: Base-Base interactions energy: -40.209 where: short stacking energy: -37.801 Base-Backbone interact. energy: -0.049 local terms energy: -74.103388 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -107.751925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.751925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.751925 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.427 local terms energy: -74.144434 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -384.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.604946 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.875 local terms energy: -122.374965 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.679 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -389.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.185490 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.921 local terms energy: -123.133317 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -376.878089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878089 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.617 local terms energy: -122.650567 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -366.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945709 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.382 local terms energy: -112.992834 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -358.826616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.826616 (E_RNA) where: Base-Base interactions energy: -243.340 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.284 local terms energy: -115.202883 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -345.360443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.360443 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -103.176 Base-Backbone interact. energy: -0.041 local terms energy: -100.167628 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -313.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.769799 (E_RNA) where: Base-Base interactions energy: -214.270 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.113 local terms energy: -99.386593 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -22.726 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -318.991186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.991186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.991186 (E_RNA) where: Base-Base interactions energy: -219.638 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.026 local terms energy: -99.327377 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -113.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.202107 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.269 local terms energy: -74.133059 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -108.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.097873 (E_RNA) where: Base-Base interactions energy: -48.202 where: short stacking energy: -43.698 Base-Backbone interact. energy: 0.056 local terms energy: -59.951563 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -397.324903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.324903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.324903 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.001 local terms energy: -128.525877 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -391.994529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.994529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.994529 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -124.473 Base-Backbone interact. energy: -1.082 local terms energy: -120.639922 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -370.998327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.998327 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.152 local terms energy: -121.884905 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -378.070811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070811 (E_RNA) where: Base-Base interactions energy: -263.520 where: short stacking energy: -114.490 Base-Backbone interact. energy: 0.452 local terms energy: -115.002784 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -364.702103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.702103 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.009 local terms energy: -119.512313 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -351.875953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.875953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.875953 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.088 local terms energy: -114.270535 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -302.949617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.949617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949617 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -83.270 Base-Backbone interact. energy: 0.809 local terms energy: -108.310958 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -24.084 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: 501 Temperature: 1.250000 Total energy: -307.407966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.407966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.407966 (E_RNA) where: Base-Base interactions energy: -220.099 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.108 local terms energy: -87.201259 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -19.625 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: 501 Temperature: 1.300000 Total energy: -107.928921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.928921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.928921 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.126 local terms energy: -72.022996 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -111.686626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.686626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.686626 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -31.150 Base-Backbone interact. energy: -1.515 local terms energy: -78.387970 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17139617 moves confirmed later: 19105985 all moves confirmed: 36245602 percent of confirmed moves: 4.530700 current total energy: -338.988487 recalc. total energy: -338.988487 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16392092 moves confirmed later: 18127440 all moves confirmed: 34519532 percent of confirmed moves: 4.314941 current total energy: -339.684382 recalc. total energy: -339.684382 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17258802 moves confirmed later: 19229209 all moves confirmed: 36488011 percent of confirmed moves: 4.561001 current total energy: -358.455240 recalc. total energy: -358.455240 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24089147 moves confirmed later: 28111532 all moves confirmed: 52200679 percent of confirmed moves: 6.525085 current total energy: -309.690433 recalc. total energy: -309.690433 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20718348 moves confirmed later: 23678292 all moves confirmed: 44396640 percent of confirmed moves: 5.549580 current total energy: -303.117078 recalc. total energy: -303.117078 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16361496 moves confirmed later: 18081562 all moves confirmed: 34443058 percent of confirmed moves: 4.305382 current total energy: -289.205928 recalc. total energy: -289.205928 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25507173 moves confirmed later: 30008343 all moves confirmed: 55515516 percent of confirmed moves: 6.939439 current total energy: -253.108959 recalc. total energy: -253.108959 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22724835 moves confirmed later: 26412661 all moves confirmed: 49137496 percent of confirmed moves: 6.142187 current total energy: -207.193272 recalc. total energy: -207.193272 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40228982 moves confirmed later: 49161240 all moves confirmed: 89390222 percent of confirmed moves: 11.173778 current total energy: -47.118920 recalc. total energy: -47.118920 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 40266240 moves confirmed later: 49279462 all moves confirmed: 89545702 percent of confirmed moves: 11.193213 current total energy: -56.930268 recalc. total energy: -56.930268 out arg RESULTS//1/Aptamero_SimRNA-d636cedd_01 Time of doing 8000000 iterations: 3743.375 seconds