SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-2d59b131/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -159.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987948 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.093 local terms energy: -90.035346 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -138.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452963 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.066 local terms energy: -81.762428 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -162.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792256 (E_RNA) where: Base-Base interactions energy: -100.062 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.226 local terms energy: -62.503912 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -122.758726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.758726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758726 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -36.808 Base-Backbone interact. energy: -0.153 local terms energy: -79.057399 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -157.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.018658 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -55.197 Base-Backbone interact. energy: 1.053 local terms energy: -82.567794 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -189.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977004 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.174 local terms energy: -79.275354 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -226.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818806 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.195 local terms energy: -86.997783 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -109.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067351 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.304 local terms energy: -66.759069 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -115.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155237 (E_RNA) where: Base-Base interactions energy: -41.142 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.406 local terms energy: -73.606476 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -176.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.973113 (E_RNA) where: Base-Base interactions energy: -84.926 where: short stacking energy: -63.761 Base-Backbone interact. energy: 0.978 local terms energy: -93.024199 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -211.505777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.505777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505777 (E_RNA) where: Base-Base interactions energy: -123.103 where: short stacking energy: -70.838 Base-Backbone interact. energy: 0.334 local terms energy: -88.736701 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -189.766507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.766507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.766507 (E_RNA) where: Base-Base interactions energy: -111.013 where: short stacking energy: -65.943 Base-Backbone interact. energy: -0.161 local terms energy: -78.592123 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -134.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843715 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.198 local terms energy: -75.481216 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -107.322370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.322370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.322370 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -29.882 Base-Backbone interact. energy: 0.234 local terms energy: -63.035507 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 5.412 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: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -176.217270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.217270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.217270 (E_RNA) where: Base-Base interactions energy: -90.391 where: short stacking energy: -67.603 Base-Backbone interact. energy: -0.213 local terms energy: -85.613776 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -234.621959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621959 (E_RNA) where: Base-Base interactions energy: -134.696 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.840 local terms energy: -99.086023 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -135.309336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.309336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.309336 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.380 local terms energy: -69.808697 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -161.867153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.867153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.867153 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -44.390 Base-Backbone interact. energy: -1.446 local terms energy: -81.768861 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -9.615 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -114.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.536858 (E_RNA) where: Base-Base interactions energy: -33.866 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.751 local terms energy: -79.920226 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -14.104 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -258.788969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.788969 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.174 local terms energy: -108.256770 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -205.065505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.065505 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.687 local terms energy: -90.222665 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -133.569646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.569646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.569646 (E_RNA) where: Base-Base interactions energy: -48.470 where: short stacking energy: -48.470 Base-Backbone interact. energy: -1.095 local terms energy: -84.004483 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -189.104124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.104124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.104124 (E_RNA) where: Base-Base interactions energy: -107.397 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.057 local terms energy: -81.649737 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -15.816 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -127.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.916174 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -45.606 Base-Backbone interact. energy: -0.349 local terms energy: -81.834697 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -122.327373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.327373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.327373 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.944 local terms energy: -80.110035 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -267.161255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.161255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.161255 (E_RNA) where: Base-Base interactions energy: -167.590 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.141 local terms energy: -99.430247 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.197 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -212.441091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.441091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.441091 (E_RNA) where: Base-Base interactions energy: -120.967 where: short stacking energy: -70.868 Base-Backbone interact. energy: -0.061 local terms energy: -91.413572 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -133.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.919939 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -47.455 Base-Backbone interact. energy: -0.425 local terms energy: -82.977028 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -186.066661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.066661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.066661 (E_RNA) where: Base-Base interactions energy: -107.199 where: short stacking energy: -45.951 Base-Backbone interact. energy: -1.265 local terms energy: -77.602715 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -124.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.436337 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -28.306 Base-Backbone interact. energy: -0.290 local terms energy: -83.546352 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: 1.387 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -111.678804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678804 (E_RNA) where: Base-Base interactions energy: -57.200 where: short stacking energy: -32.470 Base-Backbone interact. energy: 0.305 local terms energy: -54.784052 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -264.996869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.996869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.996869 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.111 local terms energy: -106.521383 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -222.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.762733 (E_RNA) where: Base-Base interactions energy: -125.849 where: short stacking energy: -75.049 Base-Backbone interact. energy: -0.185 local terms energy: -96.728697 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -196.240700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.240700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.240700 (E_RNA) where: Base-Base interactions energy: -114.127 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.326 local terms energy: -81.787828 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -154.074152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.074152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.074152 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -46.019 Base-Backbone interact. energy: -0.026 local terms energy: -75.390235 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -119.771764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.771764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.771764 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.465 local terms energy: -77.741749 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -5.339 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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -107.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301200 (E_RNA) where: Base-Base interactions energy: -31.966 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.378 local terms energy: -74.957342 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.795 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -285.596997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.596997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.596997 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.618 local terms energy: -103.266206 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -213.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.949197 (E_RNA) where: Base-Base interactions energy: -118.299 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.003 local terms energy: -95.647559 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -199.728019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.728019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.728019 (E_RNA) where: Base-Base interactions energy: -110.860 where: short stacking energy: -58.845 Base-Backbone interact. energy: -0.194 local terms energy: -88.673911 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -10.789 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380420 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.125 local terms energy: -86.699083 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -119.367861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367861 (E_RNA) where: Base-Base interactions energy: -42.439 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.184 local terms energy: -76.745373 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -4.093 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -150.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.069718 (E_RNA) where: Base-Base interactions energy: -68.035 where: short stacking energy: -35.294 Base-Backbone interact. energy: 0.077 local terms energy: -82.111583 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -122.556861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.556861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.556861 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -32.923 Base-Backbone interact. energy: -0.137 local terms energy: -74.303304 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -1.190 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -334.246463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246463 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.277 local terms energy: -104.554027 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -344.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637944 (E_RNA) where: Base-Base interactions energy: -235.307 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.113 local terms energy: -109.218168 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -283.928650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.928650 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -86.058 Base-Backbone interact. energy: 1.613 local terms energy: -109.759851 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -220.051177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.051177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.051177 (E_RNA) where: Base-Base interactions energy: -122.594 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.191 local terms energy: -97.266193 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -18.660 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -231.913481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913481 (E_RNA) where: Base-Base interactions energy: -131.612 where: short stacking energy: -77.043 Base-Backbone interact. energy: -0.203 local terms energy: -100.099192 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537490 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.178 local terms energy: -66.313222 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -146.165689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165689 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.272 local terms energy: -80.712928 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.477 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -121.836721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836721 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -34.276 Base-Backbone interact. energy: 1.202 local terms energy: -86.161673 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -9.893 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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -116.628683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.628683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.628683 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -44.496 Base-Backbone interact. energy: -0.271 local terms energy: -69.972639 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -346.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.691055 (E_RNA) where: Base-Base interactions energy: -233.045 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.362 local terms energy: -113.284081 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -343.331956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.331956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.331956 (E_RNA) where: Base-Base interactions energy: -227.661 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.083 local terms energy: -115.587418 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -248.601165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601165 (E_RNA) where: Base-Base interactions energy: -144.049 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.160 local terms energy: -104.392213 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -209.924673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.924673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.924673 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.091 local terms energy: -89.422634 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -15.287 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -206.185838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.185838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.185838 (E_RNA) where: Base-Base interactions energy: -115.108 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.490 local terms energy: -90.588287 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -130.381396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.381396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.381396 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.124 local terms energy: -75.722709 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.242 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986786 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.215 local terms energy: -80.043483 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -114.579851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.579851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.579851 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.151 local terms energy: -71.925862 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.203558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.203558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.203558 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -32.368 Base-Backbone interact. energy: -0.858 local terms energy: -66.066523 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -350.692448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692448 (E_RNA) where: Base-Base interactions energy: -231.752 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.582 local terms energy: -118.358313 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -354.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.467838 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.022 local terms energy: -122.338951 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.246 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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -251.025007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.025007 (E_RNA) where: Base-Base interactions energy: -160.799 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.702 local terms energy: -89.524864 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -227.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.116226 (E_RNA) where: Base-Base interactions energy: -117.001 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.073 local terms energy: -110.042699 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -143.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.253157 (E_RNA) where: Base-Base interactions energy: -72.679 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.071 local terms energy: -70.503161 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -195.807326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.807326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.807326 (E_RNA) where: Base-Base interactions energy: -108.933 where: short stacking energy: -64.089 Base-Backbone interact. energy: 1.073 local terms energy: -87.947134 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -111.855893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.855893 (E_RNA) where: Base-Base interactions energy: -34.044 where: short stacking energy: -34.144 Base-Backbone interact. energy: 0.152 local terms energy: -77.963844 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699652 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.431 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -104.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.789075 (E_RNA) where: Base-Base interactions energy: -36.536 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.026 local terms energy: -68.227245 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -12.051 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -353.957055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.957055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.957055 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.127 local terms energy: -117.821526 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -347.074938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.074938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.074938 (E_RNA) where: Base-Base interactions energy: -240.245 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.008 local terms energy: -106.821482 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -259.081884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.081884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.081884 (E_RNA) where: Base-Base interactions energy: -157.274 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.012 local terms energy: -101.795969 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -211.156640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.156640 (E_RNA) where: Base-Base interactions energy: -122.074 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.572 local terms energy: -88.510426 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -186.248105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.248105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.248105 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.197 local terms energy: -83.736312 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -198.127306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.127306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.127306 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -64.266 Base-Backbone interact. energy: 0.920 local terms energy: -82.797667 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -9.819 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -151.348238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.348238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.348238 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -40.348 Base-Backbone interact. energy: -0.396 local terms energy: -68.256773 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -138.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.420768 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -43.438 Base-Backbone interact. energy: 1.443 local terms energy: -80.828993 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -5.632 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: 18 Temperature: 1.350000 Total energy: -97.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719614 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.126 local terms energy: -67.138436 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -381.850179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850179 (E_RNA) where: Base-Base interactions energy: -265.571 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.150 local terms energy: -116.129267 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -34.529 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -350.378964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378964 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -103.375 Base-Backbone interact. energy: -0.282 local terms energy: -108.130701 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -16.910 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -258.266773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.266773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.266773 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -89.297 Base-Backbone interact. energy: 0.957 local terms energy: -98.635284 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -223.852789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.852789 (E_RNA) where: Base-Base interactions energy: -127.496 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.094 local terms energy: -96.262558 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -158.516368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.516368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.516368 (E_RNA) where: Base-Base interactions energy: -95.174 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.302 local terms energy: -63.041001 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -205.206047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.206047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.206047 (E_RNA) where: Base-Base interactions energy: -123.032 where: short stacking energy: -67.872 Base-Backbone interact. energy: -0.262 local terms energy: -81.912284 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -123.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.841835 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -48.138 Base-Backbone interact. energy: 0.171 local terms energy: -75.875263 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -124.866942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.866942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.866942 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.556 local terms energy: -70.536440 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310671 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.465 Base-Backbone interact. energy: 0.800 local terms energy: -66.226918 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -392.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.325573 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.004 local terms energy: -124.011741 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.041303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041303 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -111.477 Base-Backbone interact. energy: -1.192 local terms energy: -126.960305 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.558 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: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -339.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.603243 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.163 local terms energy: -113.377988 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -259.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.567736 (E_RNA) where: Base-Base interactions energy: -150.424 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.263 local terms energy: -108.880418 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -231.702867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.702867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.702867 (E_RNA) where: Base-Base interactions energy: -134.602 where: short stacking energy: -77.920 Base-Backbone interact. energy: 0.468 local terms energy: -97.569675 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -150.398684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398684 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.602 local terms energy: -69.206329 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -212.972695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.972695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.972695 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -75.570 Base-Backbone interact. energy: -0.132 local terms energy: -93.815600 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -17.624 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -127.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037117 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.378 local terms energy: -73.305030 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -111.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.968266 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.214 local terms energy: -73.014866 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -115.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.134256 (E_RNA) where: Base-Base interactions energy: -41.600 where: short stacking energy: -42.200 Base-Backbone interact. energy: -0.114 local terms energy: -73.421067 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -392.699749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.699749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.699749 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.625 local terms energy: -125.522720 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -361.450757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450757 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.059 local terms energy: -113.412714 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -378.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.246381 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.772 local terms energy: -121.792958 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.054 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -236.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.823988 (E_RNA) where: Base-Base interactions energy: -131.865 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.062 local terms energy: -104.897144 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -255.159047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.159047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.159047 (E_RNA) where: Base-Base interactions energy: -143.219 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.329 local terms energy: -111.611007 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -27.605 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -212.018357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.018357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.018357 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.241 local terms energy: -86.846802 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -151.739936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.739936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.739936 (E_RNA) where: Base-Base interactions energy: -78.487 where: short stacking energy: -37.253 Base-Backbone interact. energy: -1.700 local terms energy: -71.552253 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -111.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.865382 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.293 local terms energy: -67.442868 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -128.370214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.370214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.370214 (E_RNA) where: Base-Base interactions energy: -48.078 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.746 local terms energy: -79.546343 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -112.604542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.604542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.604542 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -42.684 Base-Backbone interact. energy: -0.595 local terms energy: -65.812490 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -395.765507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.765507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.765507 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.279 local terms energy: -122.989004 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -362.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.428945 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.165 local terms energy: -121.671697 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -375.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180897 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.290 local terms energy: -115.010789 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -223.452282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.452282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452282 (E_RNA) where: Base-Base interactions energy: -121.095 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.098 local terms energy: -102.259330 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -226.099008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.099008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.099008 (E_RNA) where: Base-Base interactions energy: -132.225 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.090 local terms energy: -93.784096 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -18.503 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -209.726214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726214 (E_RNA) where: Base-Base interactions energy: -126.468 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.103 local terms energy: -83.154551 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -15.386 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -138.399803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.399803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.399803 (E_RNA) where: Base-Base interactions energy: -54.175 where: short stacking energy: -53.773 Base-Backbone interact. energy: 1.772 local terms energy: -85.996767 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -113.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.776245 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -34.834 Base-Backbone interact. energy: 0.616 local terms energy: -68.764687 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -112.098441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.098441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.098441 (E_RNA) where: Base-Base interactions energy: -40.532 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.427 local terms energy: -71.139765 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -0.245 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -106.881489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.881489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.881489 (E_RNA) where: Base-Base interactions energy: -33.977 where: short stacking energy: -25.937 Base-Backbone interact. energy: 0.063 local terms energy: -72.967279 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -0.392 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -395.197095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197095 (E_RNA) where: Base-Base interactions energy: -272.553 where: short stacking energy: -128.300 Base-Backbone interact. energy: 0.073 local terms energy: -122.717004 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -377.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.191510 (E_RNA) where: Base-Base interactions energy: -253.930 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.582 local terms energy: -122.679785 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.757 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -336.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.257819 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.131 local terms energy: -108.902615 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.459 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -250.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.769919 (E_RNA) where: Base-Base interactions energy: -143.080 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.001 local terms energy: -107.689146 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -233.017231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.017231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017231 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.011 local terms energy: -91.723099 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -17.523 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -219.922792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.922792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.922792 (E_RNA) where: Base-Base interactions energy: -122.660 where: short stacking energy: -76.901 Base-Backbone interact. energy: -1.433 local terms energy: -95.829806 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -125.763321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.763321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.763321 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.582 local terms energy: -71.180233 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -2.363 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -116.506451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.506451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.506451 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.189 local terms energy: -62.904720 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.661 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -125.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.264153 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.322 local terms energy: -72.748168 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -123.294221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294221 (E_RNA) where: Base-Base interactions energy: -52.033 where: short stacking energy: -52.029 Base-Backbone interact. energy: 0.222 local terms energy: -71.483728 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -7.933 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.574363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.574363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574363 (E_RNA) where: Base-Base interactions energy: -266.972 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.094 local terms energy: -131.508390 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -384.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065602 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.670 local terms energy: -120.648905 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -338.713226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.713226 (E_RNA) where: Base-Base interactions energy: -227.990 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.923 local terms energy: -109.799790 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -221.172810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.172810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.172810 (E_RNA) where: Base-Base interactions energy: -126.859 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.002 local terms energy: -94.312579 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.672 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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -209.000704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000704 (E_RNA) where: Base-Base interactions energy: -110.204 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.218 local terms energy: -98.578620 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -191.947173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.947173 (E_RNA) where: Base-Base interactions energy: -109.262 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.079 local terms energy: -82.605460 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -132.165246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.165246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.165246 (E_RNA) where: Base-Base interactions energy: -49.738 where: short stacking energy: -38.509 Base-Backbone interact. energy: -0.712 local terms energy: -81.715326 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -120.660359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.660359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.660359 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -24.427 Base-Backbone interact. energy: 0.465 local terms energy: -73.667507 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -113.569368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569368 (E_RNA) where: Base-Base interactions energy: -44.256 where: short stacking energy: -38.371 Base-Backbone interact. energy: 1.851 local terms energy: -71.164444 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018333 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.078 local terms energy: -62.770935 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -390.604788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604788 (E_RNA) where: Base-Base interactions energy: -267.116 where: short stacking energy: -114.323 Base-Backbone interact. energy: -0.297 local terms energy: -123.191602 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -386.395693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.395693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.395693 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -113.506 Base-Backbone interact. energy: -0.711 local terms energy: -128.162825 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.501 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -333.828031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.828031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.828031 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -100.453 Base-Backbone interact. energy: 0.045 local terms energy: -107.060320 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -236.884569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.884569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.884569 (E_RNA) where: Base-Base interactions energy: -142.698 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.123 local terms energy: -94.063996 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -213.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358154 (E_RNA) where: Base-Base interactions energy: -114.676 where: short stacking energy: -67.445 Base-Backbone interact. energy: -1.078 local terms energy: -97.604013 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -21.101 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -214.615965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615965 (E_RNA) where: Base-Base interactions energy: -129.784 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.152 local terms energy: -84.679656 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -14.573 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -146.169216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.169216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.169216 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.810 local terms energy: -81.178449 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -121.510719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.510719 (E_RNA) where: Base-Base interactions energy: -42.285 where: short stacking energy: -33.560 Base-Backbone interact. energy: 0.168 local terms energy: -79.394170 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -121.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.715766 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.191 local terms energy: -73.672810 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -13.011 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753517 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.285 local terms energy: -72.166291 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -392.267253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.267253 (E_RNA) where: Base-Base interactions energy: -263.489 where: short stacking energy: -107.091 Base-Backbone interact. energy: 0.473 local terms energy: -129.251696 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.076 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -380.845062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.845062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845062 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.641 local terms energy: -128.396812 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -39.272 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -353.229406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229406 (E_RNA) where: Base-Base interactions energy: -235.405 where: short stacking energy: -105.143 Base-Backbone interact. energy: 2.574 local terms energy: -120.398547 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.792 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -236.718409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.718409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.718409 (E_RNA) where: Base-Base interactions energy: -147.369 where: short stacking energy: -77.131 Base-Backbone interact. energy: 0.086 local terms energy: -89.434800 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -232.535789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535789 (E_RNA) where: Base-Base interactions energy: -137.425 where: short stacking energy: -64.863 Base-Backbone interact. energy: 1.494 local terms energy: -96.605360 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -16.312 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -204.809624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.809624 (E_RNA) where: Base-Base interactions energy: -107.663 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.238 local terms energy: -96.908014 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -137.664453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.664453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.664453 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -42.598 Base-Backbone interact. energy: 0.443 local terms energy: -70.109348 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -118.415828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.415828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.415828 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.436 local terms energy: -71.904088 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -108.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539056 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.919 local terms energy: -71.108651 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -114.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108098 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.255 local terms energy: -55.180390 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -395.780094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.780094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.780094 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -122.722 Base-Backbone interact. energy: -0.504 local terms energy: -125.283240 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -19.429 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -383.524213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.524213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.524213 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -107.662 Base-Backbone interact. energy: -0.044 local terms energy: -124.464857 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.609 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -347.723682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.723682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.723682 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -90.357 Base-Backbone interact. energy: 0.174 local terms energy: -122.769424 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -249.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.444797 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.514 local terms energy: -92.329146 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -213.330847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.330847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.330847 (E_RNA) where: Base-Base interactions energy: -129.158 where: short stacking energy: -55.032 Base-Backbone interact. energy: 1.924 local terms energy: -86.096736 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -9.861 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -237.012549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.012549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.012549 (E_RNA) where: Base-Base interactions energy: -142.441 where: short stacking energy: -73.125 Base-Backbone interact. energy: 0.756 local terms energy: -95.327091 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -131.701543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.701543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.701543 (E_RNA) where: Base-Base interactions energy: -55.704 where: short stacking energy: -53.698 Base-Backbone interact. energy: 0.515 local terms energy: -76.512868 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -8.423 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -123.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.367027 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.294 local terms energy: -79.331973 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -109.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.022495 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.115 local terms energy: -67.103978 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -119.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.291660 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -30.599 Base-Backbone interact. energy: 0.383 local terms energy: -70.345253 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -395.151384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.151384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.151384 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.035 local terms energy: -129.182892 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -381.009974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.009974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009974 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.065 local terms energy: -113.267422 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -335.276036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.276036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.276036 (E_RNA) where: Base-Base interactions energy: -217.624 where: short stacking energy: -91.313 Base-Backbone interact. energy: -1.341 local terms energy: -116.311892 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -31.255 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -237.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.950717 (E_RNA) where: Base-Base interactions energy: -139.715 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.522 local terms energy: -97.714159 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -232.665313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.665313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.665313 (E_RNA) where: Base-Base interactions energy: -132.793 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.224 local terms energy: -99.648346 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -212.585606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.585606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.585606 (E_RNA) where: Base-Base interactions energy: -124.986 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.274 local terms energy: -87.325903 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -126.234001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.234001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.234001 (E_RNA) where: Base-Base interactions energy: -55.422 where: short stacking energy: -50.620 Base-Backbone interact. energy: -0.156 local terms energy: -70.656487 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -3.531 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -123.809114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.809114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.809114 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.116 local terms energy: -69.083063 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -116.535359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.535359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.535359 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.273 local terms energy: -63.855919 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -106.786527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786527 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -43.470 Base-Backbone interact. energy: -0.171 local terms energy: -63.145179 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -390.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990342 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.777 local terms energy: -126.828832 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -385.826614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.826614 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.046 local terms energy: -118.994046 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -330.966920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.966920 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.044 local terms energy: -99.653703 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -235.794241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.794241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.794241 (E_RNA) where: Base-Base interactions energy: -150.633 where: short stacking energy: -84.308 Base-Backbone interact. energy: 0.348 local terms energy: -85.509207 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -15.597 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: 29 Temperature: 1.100000 Total energy: -205.452332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.452332 (E_RNA) where: Base-Base interactions energy: -128.028 where: short stacking energy: -72.719 Base-Backbone interact. energy: 1.229 local terms energy: -78.653417 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -229.652627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.652627 (E_RNA) where: Base-Base interactions energy: -138.429 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.277 local terms energy: -90.946121 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.020 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -120.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.070436 (E_RNA) where: Base-Base interactions energy: -48.679 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.638 local terms energy: -70.753044 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -125.972084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.972084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.972084 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -40.372 Base-Backbone interact. energy: 0.335 local terms energy: -73.072895 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -104.529903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529903 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -29.288 Base-Backbone interact. energy: -0.537 local terms energy: -53.519730 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -101.442852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.442852 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -22.887 Base-Backbone interact. energy: -2.417 local terms energy: -73.583584 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -395.781486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781486 (E_RNA) where: Base-Base interactions energy: -271.417 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.003 local terms energy: -124.361209 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -381.022693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022693 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.666 local terms energy: -123.485085 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.704 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -347.258461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.258461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.258461 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.083 local terms energy: -107.403060 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -240.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522097 (E_RNA) where: Base-Base interactions energy: -140.604 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.259 local terms energy: -99.659466 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.127 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -229.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.193687 (E_RNA) where: Base-Base interactions energy: -133.640 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.275 local terms energy: -95.278413 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -18.379 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -194.736060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.736060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.736060 (E_RNA) where: Base-Base interactions energy: -100.357 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.398 local terms energy: -93.981268 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -120.876794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.876794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.876794 (E_RNA) where: Base-Base interactions energy: -55.522 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.319 local terms energy: -65.036039 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -119.493204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.493204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.493204 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -34.689 Base-Backbone interact. energy: 1.963 local terms energy: -71.539526 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -113.665807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.665807 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -37.674 Base-Backbone interact. energy: 0.243 local terms energy: -57.512441 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -98.806890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.806890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.806890 (E_RNA) where: Base-Base interactions energy: -34.480 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.310 local terms energy: -64.017053 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -2.213 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -402.178963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.178963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.178963 (E_RNA) where: Base-Base interactions energy: -279.049 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.005 local terms energy: -123.124831 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -347.637354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.637354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.637354 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -96.075 Base-Backbone interact. energy: -0.635 local terms energy: -109.173582 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -370.784059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.784059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.784059 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.035 local terms energy: -112.937671 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -254.036232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.036232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.036232 (E_RNA) where: Base-Base interactions energy: -152.248 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.237 local terms energy: -101.551628 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -21.233 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -202.400498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.400498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400498 (E_RNA) where: Base-Base interactions energy: -115.813 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.297 local terms energy: -86.290428 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -200.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.604819 (E_RNA) where: Base-Base interactions energy: -122.193 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.359 local terms energy: -78.052957 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -156.909646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.909646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.909646 (E_RNA) where: Base-Base interactions energy: -73.238 where: short stacking energy: -58.214 Base-Backbone interact. energy: 0.916 local terms energy: -84.587754 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -119.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288579 (E_RNA) where: Base-Base interactions energy: -53.608 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.374 local terms energy: -65.305770 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -122.641710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.641710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.641710 (E_RNA) where: Base-Base interactions energy: -43.932 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.612 local terms energy: -78.096909 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -104.027364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.027364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.027364 (E_RNA) where: Base-Base interactions energy: -55.691 where: short stacking energy: -25.092 Base-Backbone interact. energy: 2.458 local terms energy: -50.794413 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: 7.453 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: 32 Temperature: 0.900000 Total energy: -402.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026326 (E_RNA) where: Base-Base interactions energy: -273.918 where: short stacking energy: -126.224 Base-Backbone interact. energy: 0.622 local terms energy: -128.729747 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -352.769377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.769377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.769377 (E_RNA) where: Base-Base interactions energy: -231.618 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.452 local terms energy: -120.700069 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -393.664232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.664232 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -117.064 Base-Backbone interact. energy: 0.048 local terms energy: -129.369549 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -243.661412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661412 (E_RNA) where: Base-Base interactions energy: -140.707 where: short stacking energy: -80.629 Base-Backbone interact. energy: -1.167 local terms energy: -101.787704 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -253.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.827687 (E_RNA) where: Base-Base interactions energy: -156.466 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.980 local terms energy: -96.382240 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -17.327 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -210.678798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.678798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.678798 (E_RNA) where: Base-Base interactions energy: -122.351 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.015 local terms energy: -88.312615 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -128.274834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.274834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.274834 (E_RNA) where: Base-Base interactions energy: -45.804 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.471 local terms energy: -81.999880 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -143.408499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.408499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.408499 (E_RNA) where: Base-Base interactions energy: -73.934 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.123 local terms energy: -69.351239 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.301926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.301926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.301926 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.227 local terms energy: -58.503251 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -120.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.838662 (E_RNA) where: Base-Base interactions energy: -56.352 where: short stacking energy: -25.920 Base-Backbone interact. energy: 1.315 local terms energy: -65.802017 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -391.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509068 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.000 local terms energy: -121.797339 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -379.094642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.094642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094642 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.489 local terms energy: -118.201956 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -351.346697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.346697 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.012 local terms energy: -114.127351 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -277.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.807213 (E_RNA) where: Base-Base interactions energy: -176.304 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.645 local terms energy: -100.858159 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -234.003150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.003150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.003150 (E_RNA) where: Base-Base interactions energy: -138.869 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.119 local terms energy: -95.015347 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -15.044 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -206.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.461767 (E_RNA) where: Base-Base interactions energy: -124.576 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.105 local terms energy: -81.781025 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -130.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.936627 (E_RNA) where: Base-Base interactions energy: -49.258 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.202 local terms energy: -81.475748 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -127.201390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.201390 (E_RNA) where: Base-Base interactions energy: -48.051 where: short stacking energy: -44.677 Base-Backbone interact. energy: -1.142 local terms energy: -78.008084 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -108.165315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.165315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.165315 (E_RNA) where: Base-Base interactions energy: -50.140 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.482 local terms energy: -57.544071 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: 5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -116.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.877038 (E_RNA) where: Base-Base interactions energy: -47.592 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.272 local terms energy: -69.012687 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -386.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743002 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.231 local terms energy: -125.381073 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -384.188601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.188601 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.556 local terms energy: -112.108755 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -16.302 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -323.382867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.382867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.382867 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -105.814 Base-Backbone interact. energy: -0.391 local terms energy: -105.719220 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -272.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.431795 (E_RNA) where: Base-Base interactions energy: -168.752 where: short stacking energy: -78.347 Base-Backbone interact. energy: 0.858 local terms energy: -104.538118 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -236.489348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.489348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.489348 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.793 local terms energy: -97.837518 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -201.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.649963 (E_RNA) where: Base-Base interactions energy: -113.476 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.146 local terms energy: -88.027050 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -15.688 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -143.333161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.333161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.333161 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.072 local terms energy: -79.117754 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -3.504 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: 34 Temperature: 1.250000 Total energy: -124.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.233459 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -38.148 Base-Backbone interact. energy: 0.472 local terms energy: -79.702251 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -125.329242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.329242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.329242 (E_RNA) where: Base-Base interactions energy: -44.580 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.603 local terms energy: -80.145954 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -119.526779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.526779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.526779 (E_RNA) where: Base-Base interactions energy: -37.381 where: short stacking energy: -35.971 Base-Backbone interact. energy: -0.158 local terms energy: -81.987795 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -395.675023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.675023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675023 (E_RNA) where: Base-Base interactions energy: -272.568 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.188 local terms energy: -122.919518 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -381.511444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511444 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.286 local terms energy: -124.454361 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -336.359424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.359424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.359424 (E_RNA) where: Base-Base interactions energy: -233.815 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.268 local terms energy: -102.276602 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -264.385742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.385742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.385742 (E_RNA) where: Base-Base interactions energy: -154.908 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.303 local terms energy: -109.175126 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -222.628833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628833 (E_RNA) where: Base-Base interactions energy: -128.771 where: short stacking energy: -73.874 Base-Backbone interact. energy: 1.440 local terms energy: -95.298217 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -221.312504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.312504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.312504 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.047 local terms energy: -83.174101 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -168.483485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.483485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.483485 (E_RNA) where: Base-Base interactions energy: -88.477 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.031 local terms energy: -79.975574 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -118.467640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.467640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.467640 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -45.688 Base-Backbone interact. energy: 0.035 local terms energy: -72.934138 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -112.381321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.381321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.381321 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.670 local terms energy: -72.697032 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.655 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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -117.900841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.900841 (E_RNA) where: Base-Base interactions energy: -38.908 where: short stacking energy: -33.291 Base-Backbone interact. energy: -1.664 local terms energy: -77.328831 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -388.841583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841583 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.002 local terms energy: -121.272288 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.709 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: 36 Temperature: 0.950000 Total energy: -386.822382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.822382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822382 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.086 local terms energy: -123.044315 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -349.717519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.717519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717519 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.161 local terms energy: -115.953516 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -278.044096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.044096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.044096 (E_RNA) where: Base-Base interactions energy: -173.264 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.335 local terms energy: -104.444848 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -299.473886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.473886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473886 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.049 local terms energy: -96.411955 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -221.722736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.722736 (E_RNA) where: Base-Base interactions energy: -131.679 where: short stacking energy: -60.823 Base-Backbone interact. energy: 0.882 local terms energy: -90.926246 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -136.027786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.027786 (E_RNA) where: Base-Base interactions energy: -54.457 where: short stacking energy: -37.916 Base-Backbone interact. energy: -0.303 local terms energy: -81.267787 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -144.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.937542 (E_RNA) where: Base-Base interactions energy: -73.479 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.330 local terms energy: -71.128788 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -123.370607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.370607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.370607 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -36.839 Base-Backbone interact. energy: -0.141 local terms energy: -82.346766 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -110.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211309 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.035 local terms energy: -64.652686 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -13.214 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -398.982395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.982395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.982395 (E_RNA) where: Base-Base interactions energy: -264.758 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.108 local terms energy: -134.116728 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -391.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703625 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.332 local terms energy: -125.453465 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.855 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -356.024595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.024595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024595 (E_RNA) where: Base-Base interactions energy: -239.668 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.094 local terms energy: -116.262265 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -320.211185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.211185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.211185 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.451 local terms energy: -104.132799 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.952 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -258.761196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761196 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.939 local terms energy: -104.239790 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -18.515 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: 37 Temperature: 1.150000 Total energy: -215.831476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.831476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.831476 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.200 local terms energy: -91.213923 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -158.222890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.222890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222890 (E_RNA) where: Base-Base interactions energy: -73.293 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.214 local terms energy: -84.715837 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -132.392648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.392648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.392648 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.188 local terms energy: -86.533252 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -134.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.086909 (E_RNA) where: Base-Base interactions energy: -63.425 where: short stacking energy: -48.419 Base-Backbone interact. energy: 0.446 local terms energy: -71.107680 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -103.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757647 (E_RNA) where: Base-Base interactions energy: -36.808 where: short stacking energy: -36.875 Base-Backbone interact. energy: -1.396 local terms energy: -65.554211 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -391.097579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.097579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097579 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.002 local terms energy: -114.995532 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -388.020960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.020960 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.217 local terms energy: -124.114607 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -329.186587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.186587 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.175 local terms energy: -101.162164 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -333.054627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.054627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054627 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.073 local terms energy: -110.622258 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -265.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067525 (E_RNA) where: Base-Base interactions energy: -178.495 where: short stacking energy: -72.136 Base-Backbone interact. energy: 0.157 local terms energy: -86.729750 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -11.210 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -225.357794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.357794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.357794 (E_RNA) where: Base-Base interactions energy: -134.498 where: short stacking energy: -64.990 Base-Backbone interact. energy: -1.688 local terms energy: -89.172571 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -181.342026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.342026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.342026 (E_RNA) where: Base-Base interactions energy: -109.103 where: short stacking energy: -62.785 Base-Backbone interact. energy: -0.180 local terms energy: -72.059721 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -115.655332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.655332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655332 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.107 local terms energy: -76.209903 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.519684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519684 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.275 local terms energy: -69.350535 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -108.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.850795 (E_RNA) where: Base-Base interactions energy: -36.044 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.506 local terms energy: -72.300374 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -6.707 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -395.693219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.693219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.693219 (E_RNA) where: Base-Base interactions energy: -267.395 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.212 local terms energy: -128.086306 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.870 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -387.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364019 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -122.878 Base-Backbone interact. energy: 0.936 local terms energy: -120.011305 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -37.384 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: 39 Temperature: 1.000000 Total energy: -326.366067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.366067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.366067 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.715 local terms energy: -112.360512 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -17.418 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -314.636316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.636316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636316 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -89.313 Base-Backbone interact. energy: 0.462 local terms energy: -106.163914 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.815 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -253.993605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.993605 (E_RNA) where: Base-Base interactions energy: -161.120 where: short stacking energy: -81.129 Base-Backbone interact. energy: 0.186 local terms energy: -93.058914 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -204.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.708637 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.199 local terms energy: -84.699585 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -140.819306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.819306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.819306 (E_RNA) where: Base-Base interactions energy: -58.722 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.100 local terms energy: -81.997424 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -121.894472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.894472 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.151 local terms energy: -77.088568 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -112.635494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635494 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.367 local terms energy: -75.567815 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -113.007982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.007982 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.005 local terms energy: -80.734302 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -391.922041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.922041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.922041 (E_RNA) where: Base-Base interactions energy: -263.962 where: short stacking energy: -121.283 Base-Backbone interact. energy: -1.002 local terms energy: -126.957722 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -384.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350757 (E_RNA) where: Base-Base interactions energy: -259.618 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.029 local terms energy: -124.703831 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -343.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.658225 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.779 local terms energy: -115.826485 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -320.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.434242 (E_RNA) where: Base-Base interactions energy: -216.884 where: short stacking energy: -94.235 Base-Backbone interact. energy: -1.426 local terms energy: -102.124091 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -264.395823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.395823 (E_RNA) where: Base-Base interactions energy: -160.457 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.653 local terms energy: -103.286070 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -240.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.237345 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.095 local terms energy: -87.528088 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -142.131036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131036 (E_RNA) where: Base-Base interactions energy: -75.340 where: short stacking energy: -49.720 Base-Backbone interact. energy: 2.681 local terms energy: -69.471577 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -133.970502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970502 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -47.598 Base-Backbone interact. energy: -0.294 local terms energy: -80.395638 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -4.921 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -111.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.418113 (E_RNA) where: Base-Base interactions energy: -45.871 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.747 local terms energy: -64.800587 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 0.512 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -118.776293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.776293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.776293 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.392 local terms energy: -61.257169 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -400.601567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.601567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.601567 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.013 local terms energy: -135.659119 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -395.664632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.664632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.664632 (E_RNA) where: Base-Base interactions energy: -268.064 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.049 local terms energy: -127.551799 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -333.163977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.163977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.163977 (E_RNA) where: Base-Base interactions energy: -223.381 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.005 local terms energy: -109.778486 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -281.321034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.321034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.321034 (E_RNA) where: Base-Base interactions energy: -178.953 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.963 local terms energy: -101.404885 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -322.898076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.898076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898076 (E_RNA) where: Base-Base interactions energy: -213.855 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.119 local terms energy: -108.924055 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -231.061930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.061930 (E_RNA) where: Base-Base interactions energy: -147.940 where: short stacking energy: -82.073 Base-Backbone interact. energy: -0.672 local terms energy: -82.450190 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -133.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.746705 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -42.936 Base-Backbone interact. energy: -0.125 local terms energy: -87.946712 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -125.354292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.354292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.354292 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.532 local terms energy: -72.618247 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -119.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.069829 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.337 local terms energy: -75.420609 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -3.540 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.877182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.877182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.877182 (E_RNA) where: Base-Base interactions energy: -35.320 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.436 local terms energy: -72.121243 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -389.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.759834 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.005 local terms energy: -125.899458 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.182 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -381.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497716 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.002 local terms energy: -123.420311 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -321.571128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571128 (E_RNA) where: Base-Base interactions energy: -205.087 where: short stacking energy: -84.430 Base-Backbone interact. energy: -2.882 local terms energy: -113.601322 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -275.545882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.545882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.545882 (E_RNA) where: Base-Base interactions energy: -166.865 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.084 local terms energy: -108.597052 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -340.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031510 (E_RNA) where: Base-Base interactions energy: -231.811 where: short stacking energy: -91.110 Base-Backbone interact. energy: -0.503 local terms energy: -107.717620 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -210.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.800150 (E_RNA) where: Base-Base interactions energy: -117.552 where: short stacking energy: -60.039 Base-Backbone interact. energy: 0.994 local terms energy: -94.242039 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -153.103413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.103413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.103413 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -56.542 Base-Backbone interact. energy: -0.551 local terms energy: -63.017975 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -117.579766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.579766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.579766 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -32.559 Base-Backbone interact. energy: 0.268 local terms energy: -77.932347 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -3.125 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -114.114212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.114212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.114212 (E_RNA) where: Base-Base interactions energy: -31.306 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.358 local terms energy: -82.449617 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.249931 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.071 local terms energy: -66.068868 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -394.741278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.741278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741278 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -124.520 Base-Backbone interact. energy: 1.105 local terms energy: -130.120504 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -389.788027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788027 (E_RNA) where: Base-Base interactions energy: -259.565 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.098 local terms energy: -130.124692 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -21.892 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -322.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264129 (E_RNA) where: Base-Base interactions energy: -218.960 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.115 local terms energy: -103.188503 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -331.210697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210697 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.387 local terms energy: -115.196465 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -266.771714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.771714 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.330 local terms energy: -110.245224 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -25.391 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -233.652422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652422 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.122 local terms energy: -108.184494 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -170.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.317456 (E_RNA) where: Base-Base interactions energy: -86.611 where: short stacking energy: -65.624 Base-Backbone interact. energy: 2.004 local terms energy: -85.710632 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -10.368 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -118.645752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.645752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.645752 (E_RNA) where: Base-Base interactions energy: -48.396 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.297 local terms energy: -69.952994 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -4.981 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -105.641582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.641582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.641582 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.284 local terms energy: -63.714031 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -0.512 tors. eta vs tors. theta energy: -3.608 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -100.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.339224 (E_RNA) where: Base-Base interactions energy: -37.665 where: short stacking energy: -34.339 Base-Backbone interact. energy: 1.073 local terms energy: -63.746628 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -401.855692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.855692 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.608 local terms energy: -132.996449 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -384.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766978 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -109.774 Base-Backbone interact. energy: 0.392 local terms energy: -123.722070 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -22.199 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -353.970127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.970127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.970127 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.500 local terms energy: -106.310872 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -11.646 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -334.513764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513764 (E_RNA) where: Base-Base interactions energy: -227.987 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.100 local terms energy: -106.427442 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.506 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -236.253624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.253624 (E_RNA) where: Base-Base interactions energy: -142.133 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.188 local terms energy: -93.932083 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -21.339 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -224.947462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947462 (E_RNA) where: Base-Base interactions energy: -135.537 where: short stacking energy: -72.017 Base-Backbone interact. energy: 0.352 local terms energy: -89.761993 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -135.690573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.690573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.690573 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.266 local terms energy: -81.182992 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -110.095300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.095300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.095300 (E_RNA) where: Base-Base interactions energy: -31.846 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.594 local terms energy: -77.656137 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -124.250512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.250512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.250512 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.120 local terms energy: -82.628248 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -128.004212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.004212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.004212 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -44.248 Base-Backbone interact. energy: -0.012 local terms energy: -62.052894 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -393.077014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.077014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077014 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.383 local terms energy: -120.283935 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -377.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.146476 (E_RNA) where: Base-Base interactions energy: -251.786 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.314 local terms energy: -125.045579 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -353.144246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.144246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144246 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -99.505 Base-Backbone interact. energy: -1.080 local terms energy: -105.158545 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -29.622 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -335.596876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.596876 (E_RNA) where: Base-Base interactions energy: -220.074 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.124 local terms energy: -115.399849 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -240.353284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.353284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.353284 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.063 local terms energy: -101.730188 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -258.808568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.808568 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.401 local terms energy: -100.999486 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -22.118 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -142.925075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925075 (E_RNA) where: Base-Base interactions energy: -54.845 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.358 local terms energy: -87.721998 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -119.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.937510 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -34.479 Base-Backbone interact. energy: -0.280 local terms energy: -72.372336 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -0.351 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -125.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.562228 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -50.736 Base-Backbone interact. energy: -2.447 local terms energy: -62.027425 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -115.557433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.557433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.557433 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -35.361 Base-Backbone interact. energy: -1.959 local terms energy: -60.141681 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -389.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.960086 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.789 local terms energy: -131.393149 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -378.616894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616894 (E_RNA) where: Base-Base interactions energy: -250.375 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.662 local terms energy: -127.579947 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -339.298088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.298088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.298088 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.018 local terms energy: -106.780134 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -332.846271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.846271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846271 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.208 local terms energy: -113.343823 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -32.224 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -271.993195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993195 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.917 local terms energy: -93.949306 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -209.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.756043 (E_RNA) where: Base-Base interactions energy: -114.424 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.191 local terms energy: -95.141554 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -130.062217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.062217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.062217 (E_RNA) where: Base-Base interactions energy: -48.361 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.073 local terms energy: -81.627671 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -125.564018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.564018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.564018 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.105 local terms energy: -78.600883 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -10.351 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -123.469305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.469305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.469305 (E_RNA) where: Base-Base interactions energy: -42.516 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.229 local terms energy: -80.724845 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -101.925029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925029 (E_RNA) where: Base-Base interactions energy: -49.861 where: short stacking energy: -38.714 Base-Backbone interact. energy: -1.070 local terms energy: -50.994760 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -3.635 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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -403.054231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054231 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.578 local terms energy: -126.784246 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.779 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -385.757528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.757528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.757528 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.077 local terms energy: -122.144690 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.367 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: 47 Temperature: 1.000000 Total energy: -348.731691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.731691 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.959 local terms energy: -114.882897 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -342.868237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868237 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.654 local terms energy: -111.509864 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -265.385675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.385675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.385675 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.387 local terms energy: -91.589894 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -198.408073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.408073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.408073 (E_RNA) where: Base-Base interactions energy: -109.166 where: short stacking energy: -55.501 Base-Backbone interact. energy: 1.066 local terms energy: -90.307349 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -128.310450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.310450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.310450 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.317 local terms energy: -89.653405 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -127.189988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.189988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.189988 (E_RNA) where: Base-Base interactions energy: -52.164 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.140 local terms energy: -74.886142 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -119.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.484129 (E_RNA) where: Base-Base interactions energy: -52.119 where: short stacking energy: -38.879 Base-Backbone interact. energy: -0.833 local terms energy: -66.531842 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -111.443467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.443467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.443467 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -39.753 Base-Backbone interact. energy: -1.047 local terms energy: -64.022138 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -402.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.857505 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -123.280 Base-Backbone interact. energy: -1.703 local terms energy: -128.371367 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -387.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874398 (E_RNA) where: Base-Base interactions energy: -271.963 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.005 local terms energy: -115.906640 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -11.243 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -344.292349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.292349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.292349 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.160 local terms energy: -118.483460 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -16.951 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -344.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.017479 (E_RNA) where: Base-Base interactions energy: -233.853 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.626 local terms energy: -109.537750 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -274.598246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.598246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.598246 (E_RNA) where: Base-Base interactions energy: -176.390 where: short stacking energy: -83.072 Base-Backbone interact. energy: -1.078 local terms energy: -97.130007 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -22.249 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -211.404434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.404434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.404434 (E_RNA) where: Base-Base interactions energy: -122.944 where: short stacking energy: -68.402 Base-Backbone interact. energy: 0.036 local terms energy: -88.496459 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -122.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.638199 (E_RNA) where: Base-Base interactions energy: -41.265 where: short stacking energy: -40.813 Base-Backbone interact. energy: 1.832 local terms energy: -83.205602 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -0.902 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -131.501978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.501978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.501978 (E_RNA) where: Base-Base interactions energy: -59.043 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.035 local terms energy: -72.424370 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -126.853021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.853021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.853021 (E_RNA) where: Base-Base interactions energy: -48.975 where: short stacking energy: -34.311 Base-Backbone interact. energy: 0.111 local terms energy: -77.989259 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -120.648558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.648558 (E_RNA) where: Base-Base interactions energy: -62.116 where: short stacking energy: -26.421 Base-Backbone interact. energy: -0.653 local terms energy: -57.879945 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -393.364712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.364712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.364712 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.506 local terms energy: -127.525273 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -377.237847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.237847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.237847 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.791 local terms energy: -116.134673 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -351.656912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.656912 (E_RNA) where: Base-Base interactions energy: -238.173 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.004 local terms energy: -113.479875 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -346.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.856098 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -111.873 Base-Backbone interact. energy: -0.015 local terms energy: -110.886988 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -251.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188521 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.150 local terms energy: -94.972500 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -241.149437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.149437 (E_RNA) where: Base-Base interactions energy: -136.544 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.033 local terms energy: -104.572368 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -144.005466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.005466 (E_RNA) where: Base-Base interactions energy: -56.186 where: short stacking energy: -48.757 Base-Backbone interact. energy: -1.169 local terms energy: -86.650665 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -127.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.818860 (E_RNA) where: Base-Base interactions energy: -42.713 where: short stacking energy: -42.014 Base-Backbone interact. energy: -1.176 local terms energy: -83.929796 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -125.030885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.030885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.030885 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.324 local terms energy: -79.056531 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -102.126605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126605 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.284 local terms energy: -62.932870 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.583 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -394.560984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.560984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560984 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.595 local terms energy: -124.332191 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -387.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341175 (E_RNA) where: Base-Base interactions energy: -269.487 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.014 local terms energy: -117.840885 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -352.978041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.978041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.978041 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.012 local terms energy: -107.483475 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -336.496490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.496490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.496490 (E_RNA) where: Base-Base interactions energy: -230.663 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.445 local terms energy: -105.389418 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -264.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924539 (E_RNA) where: Base-Base interactions energy: -160.538 where: short stacking energy: -83.255 Base-Backbone interact. energy: -1.222 local terms energy: -103.164357 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -22.285 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -233.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.681928 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.093 local terms energy: -86.882082 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -14.250 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -130.098812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.098812 (E_RNA) where: Base-Base interactions energy: -47.791 where: short stacking energy: -42.480 Base-Backbone interact. energy: -0.429 local terms energy: -81.878145 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.677 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -121.681596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.681596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681596 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.216 local terms energy: -78.560459 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -7.701 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -123.604718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.604718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.604718 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.126 local terms energy: -71.324694 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -112.409194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.409194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.409194 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.484 local terms energy: -62.670877 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -392.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.228250 (E_RNA) where: Base-Base interactions energy: -269.544 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.826 local terms energy: -121.858075 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -376.586340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.586340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.586340 (E_RNA) where: Base-Base interactions energy: -251.235 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.140 local terms energy: -125.210904 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -39.591 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -353.435914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.435914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.435914 (E_RNA) where: Base-Base interactions energy: -238.077 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.472 local terms energy: -114.886682 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -342.194164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.194164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.194164 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.279 local terms energy: -113.271176 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -262.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.959029 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -76.065 Base-Backbone interact. energy: 0.324 local terms energy: -106.560029 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -26.549 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -223.044274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.044274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044274 (E_RNA) where: Base-Base interactions energy: -135.781 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.180 local terms energy: -87.083204 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -137.044074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.044074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.044074 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -49.256 Base-Backbone interact. energy: 1.350 local terms energy: -81.625943 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -135.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.971086 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.916 local terms energy: -74.877390 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -116.517518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.517518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.517518 (E_RNA) where: Base-Base interactions energy: -47.741 where: short stacking energy: -41.908 Base-Backbone interact. energy: -0.243 local terms energy: -68.533238 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -126.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.955824 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -40.983 Base-Backbone interact. energy: -0.106 local terms energy: -83.286998 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -388.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976572 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.527 local terms energy: -128.366077 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -376.482914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.482914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.482914 (E_RNA) where: Base-Base interactions energy: -254.382 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.042 local terms energy: -122.059081 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.708 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -355.416242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.416242 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -105.236 Base-Backbone interact. energy: -0.636 local terms energy: -115.384450 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -332.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.716904 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -96.114 Base-Backbone interact. energy: -0.624 local terms energy: -116.684075 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.211 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -231.834603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.834603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834603 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.028 local terms energy: -101.546525 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -234.203108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.203108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.203108 (E_RNA) where: Base-Base interactions energy: -156.254 where: short stacking energy: -70.909 Base-Backbone interact. energy: 0.236 local terms energy: -78.185850 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -181.182236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.182236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.182236 (E_RNA) where: Base-Base interactions energy: -94.160 where: short stacking energy: -55.077 Base-Backbone interact. energy: 0.922 local terms energy: -87.945160 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -136.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.575635 (E_RNA) where: Base-Base interactions energy: -69.294 where: short stacking energy: -37.460 Base-Backbone interact. energy: -0.273 local terms energy: -67.008597 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -9.867 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -108.820781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.820781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.820781 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.531 local terms energy: -60.343771 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -3.773 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: 52 Temperature: 1.350000 Total energy: -111.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558269 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.048 local terms energy: -57.451133 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -401.461244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461244 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.359 local terms energy: -128.231284 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -390.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.568573 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.420 local terms energy: -127.428475 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.924 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -339.481974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.481974 (E_RNA) where: Base-Base interactions energy: -228.192 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.655 local terms energy: -110.635153 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -337.247969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.247969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247969 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.464 local terms energy: -106.866702 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -237.901155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.901155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.901155 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.061 local terms energy: -97.449186 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -256.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517690 (E_RNA) where: Base-Base interactions energy: -165.511 where: short stacking energy: -77.914 Base-Backbone interact. energy: 0.302 local terms energy: -91.308262 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -148.033694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.033694 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.361 local terms energy: -75.629581 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -116.929526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.929526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.929526 (E_RNA) where: Base-Base interactions energy: -55.261 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.158 local terms energy: -61.510350 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -4.876 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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -125.368458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.368458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.368458 (E_RNA) where: Base-Base interactions energy: -51.545 where: short stacking energy: -43.956 Base-Backbone interact. energy: 0.783 local terms energy: -74.606831 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -9.022 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -108.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.402197 (E_RNA) where: Base-Base interactions energy: -28.815 where: short stacking energy: -28.815 Base-Backbone interact. energy: 0.380 local terms energy: -79.966957 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -5.262 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -391.676290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.676290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676290 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.330 local terms energy: -124.601876 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -384.823121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.823121 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -112.765 Base-Backbone interact. energy: 0.108 local terms energy: -126.209453 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -344.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.346089 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -96.251 Base-Backbone interact. energy: -0.290 local terms energy: -110.726961 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -345.762234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.762234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762234 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.012 local terms energy: -107.016319 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -230.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.145948 (E_RNA) where: Base-Base interactions energy: -133.957 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.282 local terms energy: -95.907120 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.168 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -226.883787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.883787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.883787 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.184 local terms energy: -92.544432 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -137.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.415496 (E_RNA) where: Base-Base interactions energy: -58.233 where: short stacking energy: -37.558 Base-Backbone interact. energy: -0.572 local terms energy: -78.611008 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -124.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.240388 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -45.950 Base-Backbone interact. energy: 0.859 local terms energy: -75.251075 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -117.408078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.408078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.408078 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -40.382 Base-Backbone interact. energy: 0.132 local terms energy: -73.433155 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -118.374338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.374338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.374338 (E_RNA) where: Base-Base interactions energy: -50.584 where: short stacking energy: -50.309 Base-Backbone interact. energy: 0.107 local terms energy: -67.897973 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -393.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.432555 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.003 local terms energy: -124.747695 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -37.453 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -382.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.869549 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -116.777 Base-Backbone interact. energy: -0.028 local terms energy: -127.107323 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -336.710859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.710859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.710859 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.014 local terms energy: -116.478303 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -30.377 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: 55 Temperature: 1.050000 Total energy: -339.950609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.950609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.950609 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -99.578 Base-Backbone interact. energy: -1.149 local terms energy: -106.144863 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -251.377153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.377153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.377153 (E_RNA) where: Base-Base interactions energy: -154.314 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.137 local terms energy: -96.925842 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -231.778192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.778192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.778192 (E_RNA) where: Base-Base interactions energy: -137.080 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.222 local terms energy: -94.475517 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -130.894140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.894140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.894140 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.228 local terms energy: -88.595920 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -119.467903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.467903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.467903 (E_RNA) where: Base-Base interactions energy: -50.406 where: short stacking energy: -32.081 Base-Backbone interact. energy: -1.040 local terms energy: -68.021913 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -8.989 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -112.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.901339 (E_RNA) where: Base-Base interactions energy: -47.222 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.341 local terms energy: -65.337707 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -113.629678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.629678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.629678 (E_RNA) where: Base-Base interactions energy: -41.720 where: short stacking energy: -41.645 Base-Backbone interact. energy: -0.133 local terms energy: -71.776611 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -394.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.134499 (E_RNA) where: Base-Base interactions energy: -255.576 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.728 local terms energy: -137.831014 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -381.815401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815401 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.111 local terms energy: -116.290173 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -342.424776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.424776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.424776 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.057 local terms energy: -105.632562 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -14.759 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -334.391024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.391024 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.029 local terms energy: -106.425393 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -9.618 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -251.368575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.368575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.368575 (E_RNA) where: Base-Base interactions energy: -149.889 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.819 local terms energy: -100.660704 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -185.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.497470 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.061 local terms energy: -87.470388 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -146.819358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.819358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.819358 (E_RNA) where: Base-Base interactions energy: -73.136 where: short stacking energy: -44.503 Base-Backbone interact. energy: -0.938 local terms energy: -72.745762 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -135.128663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.128663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.128663 (E_RNA) where: Base-Base interactions energy: -58.204 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.497 local terms energy: -76.427984 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -123.578580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578580 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -45.538 Base-Backbone interact. energy: 2.234 local terms energy: -77.777875 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.107966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107966 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -33.710 Base-Backbone interact. energy: 2.580 local terms energy: -53.210116 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: 6.599 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -387.400621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.400621 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.004 local terms energy: -122.343816 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -386.760561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.760561 (E_RNA) where: Base-Base interactions energy: -257.747 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.157 local terms energy: -128.857260 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -345.263737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.263737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.263737 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.740 local terms energy: -116.857745 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -320.489305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.489305 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.494 local terms energy: -97.032194 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -27.849 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -224.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.918107 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.419 local terms energy: -86.634710 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -223.467213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.467213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467213 (E_RNA) where: Base-Base interactions energy: -130.837 where: short stacking energy: -75.718 Base-Backbone interact. energy: -0.034 local terms energy: -92.596074 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -117.364896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.364896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.364896 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.142 local terms energy: -71.312482 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -3.274 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -115.951810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.951810 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.567 local terms energy: -74.577962 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -1.473 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -117.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.456186 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -21.199 Base-Backbone interact. energy: -0.660 local terms energy: -66.191689 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 3.502 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -116.621920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.621920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.621920 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.243 local terms energy: -74.397947 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.267 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -394.038125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038125 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.014 local terms energy: -125.753275 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.804 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -387.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215642 (E_RNA) where: Base-Base interactions energy: -264.261 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.137 local terms energy: -122.817369 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -33.825 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -327.001468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.001468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.001468 (E_RNA) where: Base-Base interactions energy: -213.329 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.536 local terms energy: -113.135806 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.932 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -337.491494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.491494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.491494 (E_RNA) where: Base-Base interactions energy: -228.496 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.446 local terms energy: -108.549794 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -208.478009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.478009 (E_RNA) where: Base-Base interactions energy: -120.501 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.312 local terms energy: -87.664612 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -16.082 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -220.916100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.916100 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -69.168 Base-Backbone interact. energy: 0.608 local terms energy: -99.102301 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.666 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -146.022060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.022060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.022060 (E_RNA) where: Base-Base interactions energy: -74.096 where: short stacking energy: -32.185 Base-Backbone interact. energy: 3.841 local terms energy: -75.767427 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -115.780841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.780841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.780841 (E_RNA) where: Base-Base interactions energy: -50.652 where: short stacking energy: -45.881 Base-Backbone interact. energy: 0.899 local terms energy: -66.027237 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.870 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -125.834041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.834041 (E_RNA) where: Base-Base interactions energy: -53.735 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.169 local terms energy: -71.930555 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -118.772745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.772745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.772745 (E_RNA) where: Base-Base interactions energy: -44.961 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.108 local terms energy: -73.703043 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -392.628299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628299 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.622 local terms energy: -127.571737 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -388.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791091 (E_RNA) where: Base-Base interactions energy: -265.343 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.190 local terms energy: -123.258597 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.811 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -347.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724356 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.027 local terms energy: -111.643531 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -335.474547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.474547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.474547 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.099 local terms energy: -110.150548 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -212.825467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.825467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.825467 (E_RNA) where: Base-Base interactions energy: -123.350 where: short stacking energy: -77.100 Base-Backbone interact. energy: -1.057 local terms energy: -88.418835 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -14.439 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -203.963745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.963745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.963745 (E_RNA) where: Base-Base interactions energy: -119.057 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.244 local terms energy: -84.662801 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -136.232395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.232395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.232395 (E_RNA) where: Base-Base interactions energy: -56.278 where: short stacking energy: -56.577 Base-Backbone interact. energy: 0.600 local terms energy: -80.554329 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -7.648 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -140.674664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.674664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.674664 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.576 local terms energy: -79.701255 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -6.303 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -119.801965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.801965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.801965 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.203 local terms energy: -70.582499 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -110.260538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260538 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.296 local terms energy: -72.529630 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -392.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025850 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.012 local terms energy: -118.186116 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.552485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.552485 (E_RNA) where: Base-Base interactions energy: -251.559 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.561 local terms energy: -132.432650 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.146 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -352.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.996880 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.594 local terms energy: -114.432317 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -16.142 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: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -328.909825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.909825 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.752 local terms energy: -100.627048 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -226.962519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962519 (E_RNA) where: Base-Base interactions energy: -131.330 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.094 local terms energy: -95.538341 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -245.939373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.939373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.939373 (E_RNA) where: Base-Base interactions energy: -158.478 where: short stacking energy: -74.429 Base-Backbone interact. energy: -1.011 local terms energy: -86.450318 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -125.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.874897 (E_RNA) where: Base-Base interactions energy: -57.776 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.269 local terms energy: -67.829527 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -126.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.508282 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -32.132 Base-Backbone interact. energy: -0.326 local terms energy: -77.823666 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -130.854929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.854929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.854929 (E_RNA) where: Base-Base interactions energy: -59.354 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.607 local terms energy: -70.893448 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -2.651 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -99.619429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.619429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.619429 (E_RNA) where: Base-Base interactions energy: -31.830 where: short stacking energy: -28.356 Base-Backbone interact. energy: 0.277 local terms energy: -68.066294 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -392.473359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473359 (E_RNA) where: Base-Base interactions energy: -260.072 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.578 local terms energy: -131.823914 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -382.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.091175 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.394 local terms energy: -129.828992 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.276 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -346.701044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.701044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.701044 (E_RNA) where: Base-Base interactions energy: -231.862 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.161 local terms energy: -114.678094 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -327.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.313549 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.127 local terms energy: -108.562195 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -12.396 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -222.419436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419436 (E_RNA) where: Base-Base interactions energy: -130.779 where: short stacking energy: -79.452 Base-Backbone interact. energy: 2.029 local terms energy: -93.669759 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -19.393 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -189.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.374592 (E_RNA) where: Base-Base interactions energy: -103.752 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.106 local terms energy: -85.516167 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -128.953146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.953146 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.435 local terms energy: -76.021083 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -5.807 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -118.171524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.171524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.171524 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -34.808 Base-Backbone interact. energy: -0.150 local terms energy: -70.994571 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -118.353642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.353642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.353642 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -31.738 Base-Backbone interact. energy: -0.259 local terms energy: -77.268011 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -117.203961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203961 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.585 local terms energy: -74.345692 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -11.326 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: 62 Temperature: 0.900000 Total energy: -386.539432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.539432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539432 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.005 local terms energy: -127.903614 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -372.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627125 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.136 local terms energy: -118.862939 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -31.562 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -345.849661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.849661 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.067 local terms energy: -106.040543 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -349.827592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.827592 (E_RNA) where: Base-Base interactions energy: -235.208 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.033 local terms energy: -114.586542 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -210.804164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.804164 (E_RNA) where: Base-Base interactions energy: -117.354 where: short stacking energy: -65.884 Base-Backbone interact. energy: -1.586 local terms energy: -91.864149 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -190.464782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.464782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.464782 (E_RNA) where: Base-Base interactions energy: -106.873 where: short stacking energy: -51.192 Base-Backbone interact. energy: -0.368 local terms energy: -83.224102 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -12.960 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -131.744135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.744135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.744135 (E_RNA) where: Base-Base interactions energy: -68.642 where: short stacking energy: -39.934 Base-Backbone interact. energy: 0.367 local terms energy: -63.468701 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -121.437087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.437087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.437087 (E_RNA) where: Base-Base interactions energy: -56.958 where: short stacking energy: -34.224 Base-Backbone interact. energy: -0.502 local terms energy: -63.977240 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -129.689400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.689400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.689400 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.347 local terms energy: -71.625623 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -107.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.253083 (E_RNA) where: Base-Base interactions energy: -30.248 where: short stacking energy: -22.616 Base-Backbone interact. energy: -0.598 local terms energy: -76.407110 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -392.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.379380 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.958 local terms energy: -124.597092 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -354.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.136030 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.469 local terms energy: -112.787593 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -365.901052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.901052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.901052 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.031 local terms energy: -113.606697 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.177 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -333.156318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.156318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.156318 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.207 local terms energy: -114.135557 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -247.064820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.064820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.064820 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.171 local terms energy: -93.525855 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -18.083 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -220.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.412176 (E_RNA) where: Base-Base interactions energy: -130.961 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.109 local terms energy: -89.342240 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -16.554 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -129.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.708084 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -43.298 Base-Backbone interact. energy: -1.453 local terms energy: -79.837307 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -5.216 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -118.257727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.257727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.257727 (E_RNA) where: Base-Base interactions energy: -55.653 where: short stacking energy: -49.140 Base-Backbone interact. energy: 5.285 local terms energy: -67.889885 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -125.763527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.763527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.763527 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.226 local terms energy: -61.425353 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -0.786 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: 63 Temperature: 1.350000 Total energy: -107.006951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.006951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.006951 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.280 local terms energy: -62.594614 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -386.714655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714655 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -116.946 Base-Backbone interact. energy: 0.110 local terms energy: -122.711663 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.039 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -366.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829561 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.135 local terms energy: -111.777903 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -388.335369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335369 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.019 local terms energy: -124.046498 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -38.087 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -349.953840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.953840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.953840 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.181 local terms energy: -118.244576 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -258.136179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.136179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.136179 (E_RNA) where: Base-Base interactions energy: -161.093 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.779 local terms energy: -96.264549 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -209.878842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878842 (E_RNA) where: Base-Base interactions energy: -124.731 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.644 local terms energy: -84.503648 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -13.809 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -136.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.149804 (E_RNA) where: Base-Base interactions energy: -58.461 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.565 local terms energy: -77.124603 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -130.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.180316 (E_RNA) where: Base-Base interactions energy: -51.148 where: short stacking energy: -43.617 Base-Backbone interact. energy: -0.392 local terms energy: -78.640357 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.357545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357545 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.640 local terms energy: -65.292804 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -0.727 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -109.449966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.449966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449966 (E_RNA) where: Base-Base interactions energy: -46.072 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.284 local terms energy: -63.093365 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -391.234817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234817 (E_RNA) where: Base-Base interactions energy: -266.419 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.031 local terms energy: -124.785303 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -380.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087303 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.980 local terms energy: -114.440752 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -35.431 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -369.423315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.423315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.423315 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.056 local terms energy: -113.143408 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.262 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -338.301987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301987 (E_RNA) where: Base-Base interactions energy: -233.132 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.021 local terms energy: -105.149062 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -251.007722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.007722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.007722 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.548 local terms energy: -89.391574 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -13.225 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -208.912592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.912592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.912592 (E_RNA) where: Base-Base interactions energy: -120.643 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.215 local terms energy: -88.054407 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -11.435 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: 65 Temperature: 1.200000 Total energy: -141.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.030484 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -33.387 Base-Backbone interact. energy: 0.531 local terms energy: -76.175019 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -143.734093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.734093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.734093 (E_RNA) where: Base-Base interactions energy: -73.916 where: short stacking energy: -48.120 Base-Backbone interact. energy: 0.126 local terms energy: -69.943701 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -116.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.762351 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -26.917 Base-Backbone interact. energy: -1.468 local terms energy: -81.335583 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -100.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.892073 (E_RNA) where: Base-Base interactions energy: -38.722 where: short stacking energy: -27.604 Base-Backbone interact. energy: -0.342 local terms energy: -61.828245 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -394.040152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040152 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.478 local terms energy: -123.204783 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -384.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.759577 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.198 local terms energy: -129.286469 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -352.239385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.239385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.239385 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -86.969 Base-Backbone interact. energy: 0.974 local terms energy: -118.655775 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.875 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -321.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807379 (E_RNA) where: Base-Base interactions energy: -221.370 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.344 local terms energy: -100.093731 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -216.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.690469 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.016 local terms energy: -103.887572 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -267.983146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.983146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.983146 (E_RNA) where: Base-Base interactions energy: -155.486 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.073 local terms energy: -112.423399 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -25.245 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -165.391807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391807 (E_RNA) where: Base-Base interactions energy: -93.789 where: short stacking energy: -36.332 Base-Backbone interact. energy: -1.187 local terms energy: -70.416316 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -126.073246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.073246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.073246 (E_RNA) where: Base-Base interactions energy: -53.892 where: short stacking energy: -31.121 Base-Backbone interact. energy: 0.152 local terms energy: -72.332910 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -111.132617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.132617 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.307 local terms energy: -73.590356 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -2.002 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -102.436149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.436149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436149 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -21.164 Base-Backbone interact. energy: -0.763 local terms energy: -62.583016 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: 2.889 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -391.750256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.750256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.750256 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.049 local terms energy: -130.541765 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -384.281953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281953 (E_RNA) where: Base-Base interactions energy: -255.961 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.891 local terms energy: -127.429586 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -345.762969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.762969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762969 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.707 local terms energy: -100.870129 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -328.421981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.421981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.421981 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -102.569 Base-Backbone interact. energy: -1.621 local terms energy: -100.071595 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -213.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033519 (E_RNA) where: Base-Base interactions energy: -123.338 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.230 local terms energy: -89.465259 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -14.880 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -275.764471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.764471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.764471 (E_RNA) where: Base-Base interactions energy: -171.060 where: short stacking energy: -94.214 Base-Backbone interact. energy: -1.728 local terms energy: -102.975787 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -20.934 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -158.131380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131380 (E_RNA) where: Base-Base interactions energy: -74.806 where: short stacking energy: -57.614 Base-Backbone interact. energy: 0.061 local terms energy: -83.386321 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -8.700 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: 67 Temperature: 1.250000 Total energy: -117.616569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.616569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.616569 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -46.832 Base-Backbone interact. energy: -1.478 local terms energy: -60.906866 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -136.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.463277 (E_RNA) where: Base-Base interactions energy: -68.643 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.304 local terms energy: -67.516367 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -116.431011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431011 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -34.412 Base-Backbone interact. energy: 1.484 local terms energy: -63.296525 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -385.403434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403434 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.056 local terms energy: -125.523459 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -382.701833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.701833 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -101.642 Base-Backbone interact. energy: -0.191 local terms energy: -121.122640 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.963 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -351.145163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.145163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.145163 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -105.841 Base-Backbone interact. energy: -1.161 local terms energy: -123.574524 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -342.764679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.764679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764679 (E_RNA) where: Base-Base interactions energy: -231.207 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.047 local terms energy: -111.511340 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.416 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -265.943540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.943540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.943540 (E_RNA) where: Base-Base interactions energy: -162.449 where: short stacking energy: -88.955 Base-Backbone interact. energy: 0.193 local terms energy: -103.687967 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -217.923718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.923718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.923718 (E_RNA) where: Base-Base interactions energy: -128.026 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.955 local terms energy: -88.943027 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -16.309 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -132.118174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.118174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.118174 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.749 local terms energy: -67.640351 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -116.829204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.829204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.829204 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -36.556 Base-Backbone interact. energy: -1.269 local terms energy: -75.101732 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -7.037 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -122.917299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.917299 (E_RNA) where: Base-Base interactions energy: -49.426 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.229 local terms energy: -73.262152 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -6.017 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: 68 Temperature: 1.350000 Total energy: -113.949342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.949342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.949342 (E_RNA) where: Base-Base interactions energy: -55.893 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.377 local terms energy: -57.679314 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -2.995 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -386.651539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.651539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651539 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.333 local terms energy: -131.092357 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -380.749531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749531 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.492 local terms energy: -116.241453 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.718 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -336.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769012 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.309 local terms energy: -109.498067 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -325.371455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.371455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.371455 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.141 local terms energy: -105.373835 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -249.487811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.487811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.487811 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -81.645 Base-Backbone interact. energy: 0.789 local terms energy: -96.011584 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -221.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.124228 (E_RNA) where: Base-Base interactions energy: -124.383 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.130 local terms energy: -96.611352 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -131.759270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.759270 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -45.876 Base-Backbone interact. energy: -0.203 local terms energy: -81.362597 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -131.117810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.117810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.117810 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.144 local terms energy: -75.658695 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -111.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.097359 (E_RNA) where: Base-Base interactions energy: -36.072 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.381 local terms energy: -74.644530 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -14.829 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -116.213906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.213906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.213906 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -51.669 Base-Backbone interact. energy: 1.914 local terms energy: -62.558263 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -8.129 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: 70 Temperature: 0.900000 Total energy: -400.092191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.092191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.092191 (E_RNA) where: Base-Base interactions energy: -267.544 where: short stacking energy: -128.148 Base-Backbone interact. energy: 0.574 local terms energy: -133.121435 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -386.615263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.615263 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.000 local terms energy: -126.664189 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -344.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.740947 (E_RNA) where: Base-Base interactions energy: -231.046 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.366 local terms energy: -113.329223 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -314.520168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520168 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -82.524 Base-Backbone interact. energy: 0.596 local terms energy: -106.986201 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -268.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.570923 (E_RNA) where: Base-Base interactions energy: -166.883 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.700 local terms energy: -100.988555 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -209.961260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.961260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.961260 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.134 local terms energy: -90.557300 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -119.365440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.365440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.365440 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.352 local terms energy: -75.594161 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -153.805615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.805615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.805615 (E_RNA) where: Base-Base interactions energy: -72.271 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.857 local terms energy: -80.677827 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -14.532 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: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -125.138428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.138428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.138428 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -43.684 Base-Backbone interact. energy: -0.221 local terms energy: -72.923550 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -4.085 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: 70 Temperature: 1.350000 Total energy: -104.926262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.926262 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -35.998 Base-Backbone interact. energy: -0.077 local terms energy: -65.628062 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -397.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.113535 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -120.157 Base-Backbone interact. energy: 1.235 local terms energy: -137.589619 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -390.008341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.008341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.008341 (E_RNA) where: Base-Base interactions energy: -260.604 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.033 local terms energy: -129.371379 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.366 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -344.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.345365 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.171 local terms energy: -114.275559 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -320.747939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747939 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.446 local terms energy: -105.663234 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -30.627 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -267.751827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.751827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.751827 (E_RNA) where: Base-Base interactions energy: -174.601 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.815 local terms energy: -92.335211 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -17.238 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -128.022139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.022139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.022139 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -44.633 Base-Backbone interact. energy: -2.909 local terms energy: -74.828253 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.388 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -212.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.186042 (E_RNA) where: Base-Base interactions energy: -126.863 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.545 local terms energy: -84.777957 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -135.238380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.238380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.238380 (E_RNA) where: Base-Base interactions energy: -61.578 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.264 local terms energy: -73.396446 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -106.934795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.934795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.934795 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -32.967 Base-Backbone interact. energy: -0.160 local terms energy: -72.828668 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -110.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.758263 (E_RNA) where: Base-Base interactions energy: -40.378 where: short stacking energy: -30.560 Base-Backbone interact. energy: -0.305 local terms energy: -70.075452 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -393.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.830474 (E_RNA) where: Base-Base interactions energy: -272.188 where: short stacking energy: -128.567 Base-Backbone interact. energy: 1.678 local terms energy: -123.320913 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -394.001817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001817 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.078 local terms energy: -122.070400 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -342.921090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921090 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.539 local terms energy: -110.833525 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -344.672904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.672904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.672904 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.004 local terms energy: -106.881991 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.122 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -258.886302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.886302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.886302 (E_RNA) where: Base-Base interactions energy: -161.389 where: short stacking energy: -76.035 Base-Backbone interact. energy: 0.042 local terms energy: -97.538658 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -168.120520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.120520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.120520 (E_RNA) where: Base-Base interactions energy: -89.001 where: short stacking energy: -33.285 Base-Backbone interact. energy: -1.056 local terms energy: -78.063067 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -9.588 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -190.448390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.448390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.448390 (E_RNA) where: Base-Base interactions energy: -106.129 where: short stacking energy: -51.891 Base-Backbone interact. energy: -1.242 local terms energy: -83.077541 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -122.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.271627 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.414 local terms energy: -68.342101 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -126.454587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454587 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -44.875 Base-Backbone interact. energy: -0.279 local terms energy: -76.899647 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -107.575100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575100 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -40.781 Base-Backbone interact. energy: -0.144 local terms energy: -65.219647 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -395.091120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.091120 (E_RNA) where: Base-Base interactions energy: -270.357 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.292 local terms energy: -124.441753 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -359.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874092 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.089 local terms energy: -111.995453 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -29.856 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -383.905668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.905668 (E_RNA) where: Base-Base interactions energy: -259.195 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.134 local terms energy: -124.576073 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -320.038092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038092 (E_RNA) where: Base-Base interactions energy: -216.070 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.617 local terms energy: -103.351301 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -28.296 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -266.805785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.805785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.805785 (E_RNA) where: Base-Base interactions energy: -162.284 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.214 local terms energy: -104.308223 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -207.194654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.194654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.194654 (E_RNA) where: Base-Base interactions energy: -112.947 where: short stacking energy: -62.496 Base-Backbone interact. energy: 0.277 local terms energy: -94.525436 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.027 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -155.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.397878 (E_RNA) where: Base-Base interactions energy: -83.891 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.635 local terms energy: -70.871839 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -126.388456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.388456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.388456 (E_RNA) where: Base-Base interactions energy: -55.732 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.163 local terms energy: -70.494105 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -127.876550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.876550 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -37.226 Base-Backbone interact. energy: -1.162 local terms energy: -66.958534 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -2.687 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -114.897036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.897036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.897036 (E_RNA) where: Base-Base interactions energy: -45.605 where: short stacking energy: -25.745 Base-Backbone interact. energy: -0.727 local terms energy: -68.564766 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -389.977637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977637 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.748 local terms energy: -117.450476 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -32.808 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -352.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.171585 (E_RNA) where: Base-Base interactions energy: -238.505 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.616 local terms energy: -113.051303 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -381.566417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.566417 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.002 local terms energy: -123.584686 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -322.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.195240 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.178 local terms energy: -99.924464 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -14.462 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -265.956487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.956487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.956487 (E_RNA) where: Base-Base interactions energy: -163.460 where: short stacking energy: -73.524 Base-Backbone interact. energy: 1.008 local terms energy: -103.504611 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -204.105533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.105533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.105533 (E_RNA) where: Base-Base interactions energy: -126.823 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.504 local terms energy: -76.778508 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.850 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -144.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.574627 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.593 local terms energy: -83.636303 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -15.057 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -129.017627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.017627 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.347 local terms energy: -70.749883 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -115.995156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.995156 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -35.500 Base-Backbone interact. energy: -0.075 local terms energy: -79.090782 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -2.385 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -109.632641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.632641 (E_RNA) where: Base-Base interactions energy: -33.542 where: short stacking energy: -28.191 Base-Backbone interact. energy: 2.099 local terms energy: -78.190147 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 3.769 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: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -377.447627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447627 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.006 local terms energy: -116.668395 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -394.125999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.125999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.125999 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.031 local terms energy: -126.828578 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.574 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -365.566465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.566465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.566465 (E_RNA) where: Base-Base interactions energy: -251.261 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.082 local terms energy: -114.223114 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -11.415 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -343.908538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.908538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.908538 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.153 local terms energy: -108.741753 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -27.227 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -248.025102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.025102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.025102 (E_RNA) where: Base-Base interactions energy: -157.573 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.634 local terms energy: -89.818139 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -144.793983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.793983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.793983 (E_RNA) where: Base-Base interactions energy: -56.438 where: short stacking energy: -52.035 Base-Backbone interact. energy: 1.106 local terms energy: -89.461339 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -8.083 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -209.212311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212311 (E_RNA) where: Base-Base interactions energy: -116.142 where: short stacking energy: -71.042 Base-Backbone interact. energy: 0.922 local terms energy: -93.992649 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -121.054433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.054433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.054433 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -39.801 Base-Backbone interact. energy: -0.003 local terms energy: -70.456235 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -8.164 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -120.551624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551624 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.535 local terms energy: -77.608946 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -110.397539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.397539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397539 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.545 local terms energy: -69.848901 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.863 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -388.647885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647885 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.007 local terms energy: -127.130195 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -386.779465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779465 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.011 local terms energy: -121.254679 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -352.448609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.448609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448609 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.319 local terms energy: -120.301209 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -333.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.159372 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.651 local terms energy: -104.907963 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -20.759 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -215.585428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.585428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.585428 (E_RNA) where: Base-Base interactions energy: -124.223 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.232 local terms energy: -91.130944 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -16.119 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -139.819530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.819530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.819530 (E_RNA) where: Base-Base interactions energy: -57.034 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.160 local terms energy: -82.625985 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -201.513958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.513958 (E_RNA) where: Base-Base interactions energy: -112.329 where: short stacking energy: -73.342 Base-Backbone interact. energy: 0.354 local terms energy: -89.539522 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -113.461515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461515 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -33.562 Base-Backbone interact. energy: 0.975 local terms energy: -74.733340 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.924 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -121.891434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891434 (E_RNA) where: Base-Base interactions energy: -59.905 where: short stacking energy: -32.921 Base-Backbone interact. energy: 0.222 local terms energy: -62.208472 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -103.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.798357 (E_RNA) where: Base-Base interactions energy: -41.991 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.426 local terms energy: -61.381288 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -391.742209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742209 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.065 local terms energy: -128.397230 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -361.689727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.689727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.689727 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.729 local terms energy: -121.085932 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -376.046507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046507 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.718 local terms energy: -121.160516 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -316.042686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.042686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042686 (E_RNA) where: Base-Base interactions energy: -217.238 where: short stacking energy: -91.262 Base-Backbone interact. energy: -1.579 local terms energy: -97.225224 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -23.356 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: 77 Temperature: 1.100000 Total energy: -223.843585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.843585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.843585 (E_RNA) where: Base-Base interactions energy: -138.970 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.286 local terms energy: -84.587390 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -11.865 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -208.375990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.375990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.375990 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -67.479 Base-Backbone interact. energy: -1.210 local terms energy: -95.687630 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -125.514177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.514177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.514177 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -36.980 Base-Backbone interact. energy: -2.166 local terms energy: -75.713528 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -166.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.289193 (E_RNA) where: Base-Base interactions energy: -86.171 where: short stacking energy: -53.263 Base-Backbone interact. energy: 0.357 local terms energy: -80.474554 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -123.291102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.291102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.291102 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.571 local terms energy: -74.101057 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -104.400122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.400122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.400122 (E_RNA) where: Base-Base interactions energy: -31.633 where: short stacking energy: -31.633 Base-Backbone interact. energy: -0.254 local terms energy: -72.513097 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -382.032945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.032945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.032945 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.021 local terms energy: -121.439384 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -368.854829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854829 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -108.215 Base-Backbone interact. energy: 0.916 local terms energy: -123.062341 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -27.742 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -374.328304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.328304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.328304 (E_RNA) where: Base-Base interactions energy: -250.641 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.240 local terms energy: -123.446901 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -318.949506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949506 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -86.760 Base-Backbone interact. energy: -1.177 local terms energy: -104.717703 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -17.204 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -240.967471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967471 (E_RNA) where: Base-Base interactions energy: -151.977 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.647 local terms energy: -88.343086 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -230.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.960602 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -85.041 Base-Backbone interact. energy: 2.680 local terms energy: -98.223093 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -24.828 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -192.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.547373 (E_RNA) where: Base-Base interactions energy: -95.879 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.212 local terms energy: -96.457081 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -10.821 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: 78 Temperature: 1.250000 Total energy: -120.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.718185 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.276 local terms energy: -73.915728 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -110.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909517 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.150 local terms energy: -67.179387 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.155 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -108.148499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.148499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.148499 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.204 local terms energy: -70.898421 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -390.063487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.063487 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.042 local terms energy: -128.394797 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -36.532 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -386.949049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949049 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.318 local terms energy: -117.969890 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -349.537998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.537998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.537998 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.028 local terms energy: -114.684130 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -11.712 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -336.366650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.366650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.366650 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -89.177 Base-Backbone interact. energy: -0.448 local terms energy: -103.766791 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -255.802081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.802081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.802081 (E_RNA) where: Base-Base interactions energy: -154.499 where: short stacking energy: -68.991 Base-Backbone interact. energy: -1.491 local terms energy: -99.812846 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -230.606945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.606945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606945 (E_RNA) where: Base-Base interactions energy: -133.982 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.213 local terms energy: -96.412406 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -194.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314567 (E_RNA) where: Base-Base interactions energy: -102.267 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.305 local terms energy: -91.742628 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -118.347336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.347336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.347336 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -35.601 Base-Backbone interact. energy: 1.110 local terms energy: -83.241374 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -116.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.556724 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -34.400 Base-Backbone interact. energy: 0.222 local terms energy: -70.071388 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -105.155674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155674 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -35.016 Base-Backbone interact. energy: -1.379 local terms energy: -50.715436 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -390.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.789773 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.620 local terms energy: -120.940620 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -389.579353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.579353 (E_RNA) where: Base-Base interactions energy: -263.272 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.533 local terms energy: -125.774788 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.216 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -350.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914194 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -101.245 Base-Backbone interact. energy: -0.154 local terms energy: -114.854474 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -332.564714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.564714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.564714 (E_RNA) where: Base-Base interactions energy: -226.053 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.017 local terms energy: -106.494530 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.798 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -234.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.035915 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.038 local terms energy: -89.106920 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -244.748469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.748469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.748469 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -74.241 Base-Backbone interact. energy: 0.006 local terms energy: -95.660265 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -200.222737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.222737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.222737 (E_RNA) where: Base-Base interactions energy: -109.328 where: short stacking energy: -62.042 Base-Backbone interact. energy: 1.005 local terms energy: -91.899897 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -113.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.742128 (E_RNA) where: Base-Base interactions energy: -36.954 where: short stacking energy: -37.854 Base-Backbone interact. energy: 0.999 local terms energy: -77.787457 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -140.419486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.419486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.419486 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -45.096 Base-Backbone interact. energy: -0.134 local terms energy: -77.704210 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -109.355310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.355310 (E_RNA) where: Base-Base interactions energy: -47.577 where: short stacking energy: -38.585 Base-Backbone interact. energy: 0.048 local terms energy: -61.826687 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -385.968637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968637 (E_RNA) where: Base-Base interactions energy: -267.424 where: short stacking energy: -121.452 Base-Backbone interact. energy: 0.831 local terms energy: -119.375178 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -366.614980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.614980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.614980 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.119 local terms energy: -114.591180 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -369.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735608 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.049 local terms energy: -118.211997 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.453 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -326.902453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.902453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.902453 (E_RNA) where: Base-Base interactions energy: -218.893 where: short stacking energy: -87.076 Base-Backbone interact. energy: 0.217 local terms energy: -108.226760 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -247.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.584793 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -78.014 Base-Backbone interact. energy: 3.194 local terms energy: -98.673051 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -205.232148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.232148 (E_RNA) where: Base-Base interactions energy: -115.354 where: short stacking energy: -68.541 Base-Backbone interact. energy: 0.718 local terms energy: -90.596347 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -224.039498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.039498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039498 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.557 local terms energy: -78.785445 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -9.560 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: 81 Temperature: 1.250000 Total energy: -127.230591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230591 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.201 local terms energy: -81.121412 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -8.783 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: 81 Temperature: 1.300000 Total energy: -123.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.304037 (E_RNA) where: Base-Base interactions energy: -57.284 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.231 local terms energy: -65.788356 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -118.309292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.309292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.309292 (E_RNA) where: Base-Base interactions energy: -49.403 where: short stacking energy: -31.298 Base-Backbone interact. energy: 2.030 local terms energy: -70.936699 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -385.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.199922 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.320 local terms energy: -114.682291 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -370.272274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272274 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -99.811 Base-Backbone interact. energy: 0.242 local terms energy: -116.613404 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -28.213 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -376.251150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251150 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.003 local terms energy: -117.398028 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.326 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -311.247717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.247717 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -87.471 Base-Backbone interact. energy: -1.245 local terms energy: -98.638522 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -223.042714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.042714 (E_RNA) where: Base-Base interactions energy: -119.076 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.162 local terms energy: -103.804844 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -239.482272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.482272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.482272 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -76.681 Base-Backbone interact. energy: 0.860 local terms energy: -100.501023 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -193.329763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.329763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.329763 (E_RNA) where: Base-Base interactions energy: -117.757 where: short stacking energy: -65.546 Base-Backbone interact. energy: 0.781 local terms energy: -76.353810 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -122.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333901 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -48.520 Base-Backbone interact. energy: -0.155 local terms energy: -73.381274 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -8.169 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -105.715098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.715098 (E_RNA) where: Base-Base interactions energy: -31.935 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.142 local terms energy: -73.637321 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -110.671039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.671039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.671039 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -39.371 Base-Backbone interact. energy: 0.126 local terms energy: -70.049299 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -7.725 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -409.001495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.001495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.001495 (E_RNA) where: Base-Base interactions energy: -278.785 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.486 local terms energy: -129.730720 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.870738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870738 (E_RNA) where: Base-Base interactions energy: -257.874 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.245 local terms energy: -120.752386 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -345.754991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.754991 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -100.988 Base-Backbone interact. energy: 0.517 local terms energy: -110.206837 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -320.287224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.287224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287224 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.769 local terms energy: -103.318869 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -203.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.370495 (E_RNA) where: Base-Base interactions energy: -109.711 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.233 local terms energy: -93.426483 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -275.451528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451528 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.357 local terms energy: -106.849708 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -180.004753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.004753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.004753 (E_RNA) where: Base-Base interactions energy: -94.895 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.182 local terms energy: -84.926989 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -132.943732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.943732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.943732 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -39.319 Base-Backbone interact. energy: 0.566 local terms energy: -86.335802 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -112.950401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950401 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -39.230 Base-Backbone interact. energy: 0.712 local terms energy: -74.432464 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -105.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.316654 (E_RNA) where: Base-Base interactions energy: -39.723 where: short stacking energy: -37.655 Base-Backbone interact. energy: -0.466 local terms energy: -65.127485 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.958 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -383.184739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.184739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.184739 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.481 local terms energy: -126.702828 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -386.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599325 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.333 local terms energy: -130.091203 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -337.771988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.771988 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.133 local terms energy: -106.772386 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -31.197 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -355.320744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.320744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.320744 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.510 local terms energy: -112.907766 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -29.912 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: 84 Temperature: 1.100000 Total energy: -308.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084205 (E_RNA) where: Base-Base interactions energy: -207.249 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.571 local terms energy: -100.264026 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -23.157 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -196.661717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.661717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.661717 (E_RNA) where: Base-Base interactions energy: -109.962 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.017 local terms energy: -86.681989 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -191.030634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.030634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.030634 (E_RNA) where: Base-Base interactions energy: -106.011 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.835 local terms energy: -84.184400 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -124.562624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.562624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.562624 (E_RNA) where: Base-Base interactions energy: -51.657 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.533 local terms energy: -72.373478 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -113.927384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.927384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.927384 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.114 local terms energy: -72.564636 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -111.682507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.682507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.682507 (E_RNA) where: Base-Base interactions energy: -36.972 where: short stacking energy: -33.426 Base-Backbone interact. energy: -1.020 local terms energy: -73.690491 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -390.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.648633 (E_RNA) where: Base-Base interactions energy: -258.901 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.714 local terms energy: -131.033813 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -33.923 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: 85 Temperature: 0.950000 Total energy: -381.142524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.142524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.142524 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.074 local terms energy: -129.482877 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.622 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -325.661874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661874 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.193 local terms energy: -115.903787 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -354.698246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.698246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.698246 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -96.344 Base-Backbone interact. energy: -1.556 local terms energy: -112.438601 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -307.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.288788 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -85.645 Base-Backbone interact. energy: 1.547 local terms energy: -106.943443 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -181.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.928282 (E_RNA) where: Base-Base interactions energy: -106.741 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.223 local terms energy: -74.964866 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -10.103 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -201.803496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.803496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.803496 (E_RNA) where: Base-Base interactions energy: -118.770 where: short stacking energy: -58.482 Base-Backbone interact. energy: -0.153 local terms energy: -82.880632 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -125.485853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485853 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -39.378 Base-Backbone interact. energy: 0.443 local terms energy: -79.961165 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -116.365293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.365293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.365293 (E_RNA) where: Base-Base interactions energy: -52.869 where: short stacking energy: -40.586 Base-Backbone interact. energy: -0.047 local terms energy: -63.448525 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: 2.969 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -125.824097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.824097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.824097 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.101 local terms energy: -81.914608 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -394.175131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.175131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.175131 (E_RNA) where: Base-Base interactions energy: -264.938 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.132 local terms energy: -129.105355 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.541 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -370.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174114 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -104.933 Base-Backbone interact. energy: -1.501 local terms energy: -118.458394 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -367.686726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.686726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.686726 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.700 local terms energy: -112.065227 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.821 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -328.496274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.496274 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.347 local terms energy: -106.795364 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.836 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -317.983093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983093 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.196 local terms energy: -113.328090 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -23.867 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -207.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883393 (E_RNA) where: Base-Base interactions energy: -121.569 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.126 local terms energy: -86.188764 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -219.276377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276377 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -70.627 Base-Backbone interact. energy: 1.967 local terms energy: -93.608216 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -19.131 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -134.017422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.017422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.017422 (E_RNA) where: Base-Base interactions energy: -53.247 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.195 local terms energy: -80.575110 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -114.541438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.541438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.541438 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -38.232 Base-Backbone interact. energy: -1.032 local terms energy: -68.159964 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -116.903738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.903738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.903738 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.263 local terms energy: -73.632153 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -7.750 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -397.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666904 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.170 local terms energy: -136.082739 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -349.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.791003 (E_RNA) where: Base-Base interactions energy: -244.286 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.213 local terms energy: -105.291694 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -378.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725812 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.005 local terms energy: -114.996709 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -315.463548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.463548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.463548 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.366 local terms energy: -101.432374 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.365 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -316.030693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.030693 (E_RNA) where: Base-Base interactions energy: -208.928 where: short stacking energy: -77.299 Base-Backbone interact. energy: -0.047 local terms energy: -107.055877 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -195.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.704473 (E_RNA) where: Base-Base interactions energy: -112.958 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.617 local terms energy: -82.129858 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -174.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.623083 (E_RNA) where: Base-Base interactions energy: -93.901 where: short stacking energy: -50.036 Base-Backbone interact. energy: 0.135 local terms energy: -80.857006 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -118.952642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.952642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.952642 (E_RNA) where: Base-Base interactions energy: -54.865 where: short stacking energy: -40.101 Base-Backbone interact. energy: -1.372 local terms energy: -62.715526 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.916 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -110.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.857587 (E_RNA) where: Base-Base interactions energy: -44.185 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.375 local terms energy: -66.298225 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -116.099627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099627 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.303 local terms energy: -68.826094 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -400.155667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.155667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.155667 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.135 local terms energy: -129.599692 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -40.368 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -351.122312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.122312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.122312 (E_RNA) where: Base-Base interactions energy: -239.526 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.114 local terms energy: -111.482088 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -385.875035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.875035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875035 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -115.909 Base-Backbone interact. energy: -1.271 local terms energy: -126.309143 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -325.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.437218 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -98.456 Base-Backbone interact. energy: -1.207 local terms energy: -110.255960 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -326.033940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.033940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.033940 (E_RNA) where: Base-Base interactions energy: -227.063 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.502 local terms energy: -98.469005 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -26.989 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -198.616709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616709 (E_RNA) where: Base-Base interactions energy: -116.811 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.191 local terms energy: -81.614498 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -15.383 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -182.248628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.248628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.248628 (E_RNA) where: Base-Base interactions energy: -103.472 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.665 local terms energy: -78.111435 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -185.918483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.918483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.918483 (E_RNA) where: Base-Base interactions energy: -106.209 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.267 local terms energy: -79.443113 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -110.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.411412 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -25.215 Base-Backbone interact. energy: 0.038 local terms energy: -62.984947 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: 6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -103.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.806070 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.521 local terms energy: -72.675820 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -397.768243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768243 (E_RNA) where: Base-Base interactions energy: -263.408 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.020 local terms energy: -134.340312 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -381.686453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686453 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.486 local terms energy: -115.589344 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -355.589896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589896 (E_RNA) where: Base-Base interactions energy: -242.449 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.109 local terms energy: -113.032024 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.064 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -334.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.473318 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.108 local terms energy: -106.394495 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -29.797 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -335.391702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.391702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.391702 (E_RNA) where: Base-Base interactions energy: -225.438 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.228 local terms energy: -109.725874 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -17.565 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -185.872881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.872881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.872881 (E_RNA) where: Base-Base interactions energy: -103.429 where: short stacking energy: -60.290 Base-Backbone interact. energy: 1.098 local terms energy: -83.541404 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -201.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.519499 (E_RNA) where: Base-Base interactions energy: -112.547 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.752 local terms energy: -88.220760 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -12.167 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -189.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.483569 (E_RNA) where: Base-Base interactions energy: -106.961 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.108 local terms energy: -82.414513 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -113.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.578073 (E_RNA) where: Base-Base interactions energy: -43.077 where: short stacking energy: -11.079 Base-Backbone interact. energy: 0.758 local terms energy: -71.258457 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -108.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.561222 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -19.487 Base-Backbone interact. energy: -1.438 local terms energy: -57.966859 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -397.772874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.772874 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.011 local terms energy: -136.482119 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -380.322161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.322161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.322161 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.004 local terms energy: -118.492818 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -343.974563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974563 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -94.095 Base-Backbone interact. energy: -0.723 local terms energy: -108.840486 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -341.856322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.856322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856322 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.149 local terms energy: -101.452761 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -32.906 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -367.408856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.408856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.408856 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.031 local terms energy: -123.241788 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -204.912254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.912254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.912254 (E_RNA) where: Base-Base interactions energy: -111.730 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.542 local terms energy: -92.640615 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -17.304 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -162.335232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.335232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.335232 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.721 local terms energy: -73.973703 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -123.170178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170178 (E_RNA) where: Base-Base interactions energy: -46.231 where: short stacking energy: -46.094 Base-Backbone interact. energy: -0.190 local terms energy: -76.749073 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -11.081 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -112.025808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.025808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.025808 (E_RNA) where: Base-Base interactions energy: -32.011 where: short stacking energy: -23.126 Base-Backbone interact. energy: 0.921 local terms energy: -80.935921 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.882 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -117.032721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032721 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -20.763 Base-Backbone interact. energy: 0.008 local terms energy: -71.410993 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.001 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -388.296282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.296282 (E_RNA) where: Base-Base interactions energy: -261.066 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.184 local terms energy: -127.046258 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -391.200129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200129 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.005 local terms energy: -127.998743 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -340.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119068 (E_RNA) where: Base-Base interactions energy: -218.944 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.060 local terms energy: -121.115375 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -364.733477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.733477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.733477 (E_RNA) where: Base-Base interactions energy: -241.923 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.755 local terms energy: -122.055511 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -340.550059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.550059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.550059 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.015 local terms energy: -111.344769 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.378 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -203.141888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.141888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.141888 (E_RNA) where: Base-Base interactions energy: -117.991 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.846 local terms energy: -84.304223 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -15.530 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -148.550290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.550290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.550290 (E_RNA) where: Base-Base interactions energy: -84.544 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.248 local terms energy: -63.759042 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -178.545175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.545175 (E_RNA) where: Base-Base interactions energy: -112.970 where: short stacking energy: -55.085 Base-Backbone interact. energy: -1.527 local terms energy: -64.048199 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -2.035 tors. eta vs tors. theta energy: -8.677 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -121.879256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.879256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.879256 (E_RNA) where: Base-Base interactions energy: -64.001 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.507 local terms energy: -57.371825 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -3.721 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -112.821312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821312 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -33.201 Base-Backbone interact. energy: -0.726 local terms energy: -70.272184 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -2.353 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -392.995397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995397 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -113.367 Base-Backbone interact. energy: -1.612 local terms energy: -125.270995 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -383.163725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.163725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.163725 (E_RNA) where: Base-Base interactions energy: -249.439 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.001 local terms energy: -133.723149 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -376.914481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.914481 (E_RNA) where: Base-Base interactions energy: -253.978 where: short stacking energy: -110.923 Base-Backbone interact. energy: 0.311 local terms energy: -123.247298 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -349.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.354125 (E_RNA) where: Base-Base interactions energy: -226.125 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.001 local terms energy: -123.228605 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -343.355004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.355004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355004 (E_RNA) where: Base-Base interactions energy: -240.101 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.100 local terms energy: -103.154054 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -196.662709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.662709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.662709 (E_RNA) where: Base-Base interactions energy: -107.714 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.283 local terms energy: -88.665678 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -218.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.396360 (E_RNA) where: Base-Base interactions energy: -134.388 where: short stacking energy: -59.142 Base-Backbone interact. energy: 0.045 local terms energy: -84.053222 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.610 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -127.040623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.040623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.040623 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -38.977 Base-Backbone interact. energy: -0.060 local terms energy: -88.003543 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -110.735975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.735975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.735975 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -13.986 Base-Backbone interact. energy: 0.996 local terms energy: -69.273265 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -137.930935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.930935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.930935 (E_RNA) where: Base-Base interactions energy: -53.790 where: short stacking energy: -47.653 Base-Backbone interact. energy: -1.295 local terms energy: -82.845645 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -398.895568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.895568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.895568 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.631 local terms energy: -136.438980 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -37.155 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -378.338462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.338462 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.117 local terms energy: -110.898654 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -385.831220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.831220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.831220 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.002 local terms energy: -125.212136 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -358.232282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.232282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.232282 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.243 local terms energy: -112.573915 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -30.742 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -321.007916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.007916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.007916 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.094 local terms energy: -97.387636 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -30.254 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -289.830349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.830349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.830349 (E_RNA) where: Base-Base interactions energy: -205.016 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.510 local terms energy: -84.304666 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -24.236 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -209.377280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.377280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.377280 (E_RNA) where: Base-Base interactions energy: -119.970 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.029 local terms energy: -89.377496 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -8.943 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: 93 Temperature: 1.250000 Total energy: -137.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772724 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.266 local terms energy: -76.981086 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -109.557157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.557157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.557157 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.400 local terms energy: -68.603341 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.714866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.714866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.714866 (E_RNA) where: Base-Base interactions energy: -63.140 where: short stacking energy: -41.087 Base-Backbone interact. energy: 0.465 local terms energy: -65.040279 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -2.371 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: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -398.361169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.361169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.361169 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -121.340 Base-Backbone interact. energy: -2.201 local terms energy: -124.713757 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -380.767792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767792 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.007 local terms energy: -127.929645 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.284 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -363.507289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.507289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507289 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.011 local terms energy: -109.867294 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -379.903847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.903847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903847 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.013 local terms energy: -123.378546 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -313.092295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.092295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.092295 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.377 local terms energy: -112.695103 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -346.485244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.485244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.485244 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.731 local terms energy: -110.555314 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -234.100165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.100165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.100165 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -83.651 Base-Backbone interact. energy: 0.187 local terms energy: -93.847899 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -22.216 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -111.169244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.169244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.169244 (E_RNA) where: Base-Base interactions energy: -40.543 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.290 local terms energy: -70.336276 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -127.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.398168 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -42.980 Base-Backbone interact. energy: 2.455 local terms energy: -67.491541 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -118.222294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.222294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.222294 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.204 local terms energy: -73.795534 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -390.947773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.947773 (E_RNA) where: Base-Base interactions energy: -267.435 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.005 local terms energy: -123.507377 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -395.187982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.187982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187982 (E_RNA) where: Base-Base interactions energy: -264.162 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.018 local terms energy: -131.008659 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -350.774869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.774869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.774869 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.092 local terms energy: -118.198206 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -12.339 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -369.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.728473 (E_RNA) where: Base-Base interactions energy: -252.886 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.670 local terms energy: -116.172165 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -321.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.706124 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.255 local terms energy: -106.713333 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -319.386569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.386569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386569 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.018 local terms energy: -98.601242 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -229.723693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.723693 (E_RNA) where: Base-Base interactions energy: -140.606 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.165 local terms energy: -88.952177 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -128.212267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.212267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.212267 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -43.361 Base-Backbone interact. energy: -0.251 local terms energy: -84.375264 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -116.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.474565 (E_RNA) where: Base-Base interactions energy: -50.445 where: short stacking energy: -41.046 Base-Backbone interact. energy: -1.247 local terms energy: -64.782311 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -117.602878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.602878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.602878 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -39.406 Base-Backbone interact. energy: 0.988 local terms energy: -73.044580 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -5.325 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -397.408537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.408537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.408537 (E_RNA) where: Base-Base interactions energy: -270.105 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.414 local terms energy: -126.889321 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -383.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.419803 (E_RNA) where: Base-Base interactions energy: -262.170 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.108 local terms energy: -121.141440 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -379.531547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.531547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531547 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.033 local terms energy: -119.839797 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -18.755 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -348.515199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.515199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.515199 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.047 local terms energy: -114.912565 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -322.450102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.450102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.450102 (E_RNA) where: Base-Base interactions energy: -219.061 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.168 local terms energy: -103.220894 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -320.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.890047 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -84.880 Base-Backbone interact. energy: -0.628 local terms energy: -105.034925 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -168.482070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.482070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.482070 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -47.524 Base-Backbone interact. energy: -0.458 local terms energy: -83.775419 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -12.565 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.060531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.060531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.060531 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -49.879 Base-Backbone interact. energy: -1.066 local terms energy: -72.863995 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -12.136 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: 96 Temperature: 1.300000 Total energy: -152.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.274350 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -44.841 Base-Backbone interact. energy: -1.182 local terms energy: -83.962839 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -107.588048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.588048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.588048 (E_RNA) where: Base-Base interactions energy: -34.508 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.243 local terms energy: -72.837567 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -399.486807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.486807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486807 (E_RNA) where: Base-Base interactions energy: -271.721 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.029 local terms energy: -127.736565 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -386.886276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886276 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.273 local terms energy: -119.468208 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -374.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.254697 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.053 local terms energy: -119.935793 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -17.527 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -364.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.543654 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.245 local terms energy: -119.169557 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -32.561 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -334.077506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.077506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.077506 (E_RNA) where: Base-Base interactions energy: -211.898 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.025 local terms energy: -122.154049 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -310.684662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.684662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.684662 (E_RNA) where: Base-Base interactions energy: -207.589 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.167 local terms energy: -102.929048 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -140.199824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.199824 (E_RNA) where: Base-Base interactions energy: -60.968 where: short stacking energy: -33.247 Base-Backbone interact. energy: -0.553 local terms energy: -78.678762 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -9.151 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -165.664176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.664176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.664176 (E_RNA) where: Base-Base interactions energy: -91.225 where: short stacking energy: -44.571 Base-Backbone interact. energy: -0.421 local terms energy: -74.017962 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -8.783 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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -119.737829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.737829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.737829 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.654 local terms energy: -68.054835 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -2.304 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.799080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.799080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.799080 (E_RNA) where: Base-Base interactions energy: -39.513 where: short stacking energy: -29.730 Base-Backbone interact. energy: 0.510 local terms energy: -67.796018 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -6.675 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -398.286670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286670 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -124.472 Base-Backbone interact. energy: -0.052 local terms energy: -127.819213 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -391.288750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.288750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.288750 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.169 local terms energy: -127.080818 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -387.087809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.087809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087809 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.174 local terms energy: -130.216796 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.424 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -366.046646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046646 (E_RNA) where: Base-Base interactions energy: -252.443 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.218 local terms energy: -113.385634 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -316.549111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.549111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.549111 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.570 local terms energy: -92.867665 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.688 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -292.178555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178555 (E_RNA) where: Base-Base interactions energy: -187.254 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.130 local terms energy: -104.794539 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.447 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -159.916682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.916682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.916682 (E_RNA) where: Base-Base interactions energy: -81.121 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.271 local terms energy: -78.524519 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -129.750753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750753 (E_RNA) where: Base-Base interactions energy: -51.502 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.682 local terms energy: -77.567395 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -13.221 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -114.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.766429 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.165 local terms energy: -80.197165 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.391 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: 98 Temperature: 1.350000 Total energy: -120.824813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.824813 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -30.806 Base-Backbone interact. energy: -0.351 local terms energy: -70.261942 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -397.925496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.925496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.925496 (E_RNA) where: Base-Base interactions energy: -270.021 where: short stacking energy: -126.915 Base-Backbone interact. energy: -1.068 local terms energy: -126.836119 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -40.029 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -380.472593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.472593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.472593 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.007 local terms energy: -126.691206 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -372.039877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039877 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.458 local terms energy: -118.517277 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.687 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -367.629062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.629062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.629062 (E_RNA) where: Base-Base interactions energy: -245.778 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.150 local terms energy: -121.701413 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -27.635 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: 99 Temperature: 1.100000 Total energy: -334.729428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.729428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.729428 (E_RNA) where: Base-Base interactions energy: -230.636 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.377 local terms energy: -103.716872 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -306.665592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.665592 (E_RNA) where: Base-Base interactions energy: -208.309 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.701 local terms energy: -97.654705 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -25.501 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -174.728466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.728466 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.360 local terms energy: -72.791576 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -16.959 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -137.477059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.477059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.477059 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.234 local terms energy: -67.545956 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -139.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.269709 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -42.265 Base-Backbone interact. energy: 0.809 local terms energy: -57.833594 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.043607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.043607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.043607 (E_RNA) where: Base-Base interactions energy: -47.404 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.388 local terms energy: -63.251548 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -408.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.867201 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.002 local terms energy: -136.967086 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -20.682 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -393.957687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.957687 (E_RNA) where: Base-Base interactions energy: -265.455 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.001 local terms energy: -128.500872 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.508 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -378.376519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.376519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.376519 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.001 local terms energy: -118.946424 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -364.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.513219 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.304 local terms energy: -115.258914 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -300.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.840921 (E_RNA) where: Base-Base interactions energy: -195.889 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.024 local terms energy: -104.928701 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -25.768 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: 100 Temperature: 1.150000 Total energy: -307.792605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.792605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792605 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.178 local terms energy: -93.378275 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -127.235350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.235350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.235350 (E_RNA) where: Base-Base interactions energy: -52.968 where: short stacking energy: -47.066 Base-Backbone interact. energy: -1.477 local terms energy: -72.790172 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -15.880 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -174.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.593066 (E_RNA) where: Base-Base interactions energy: -88.326 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.171 local terms energy: -86.096086 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -10.472 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -115.033290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033290 (E_RNA) where: Base-Base interactions energy: -48.471 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.128 local terms energy: -66.433845 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 0.158 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -105.833690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.833690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833690 (E_RNA) where: Base-Base interactions energy: -34.332 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.409 local terms energy: -71.093518 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -400.696484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.696484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.696484 (E_RNA) where: Base-Base interactions energy: -265.255 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.625 local terms energy: -134.816994 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -392.882354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.882354 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.694 local terms energy: -126.491127 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -369.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673389 (E_RNA) where: Base-Base interactions energy: -253.692 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.599 local terms energy: -115.381777 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -372.493126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.493126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.493126 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -109.751 Base-Backbone interact. energy: 0.698 local terms energy: -125.544994 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -288.335246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.335246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.335246 (E_RNA) where: Base-Base interactions energy: -189.855 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.671 local terms energy: -97.809630 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -308.973129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.973129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.973129 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -83.624 Base-Backbone interact. energy: 0.158 local terms energy: -91.605929 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -17.383 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -142.712167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.712167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.712167 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -49.520 Base-Backbone interact. energy: 0.732 local terms energy: -67.769630 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.387 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -128.122047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.122047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.122047 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -29.571 Base-Backbone interact. energy: 2.365 local terms energy: -76.078350 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -139.901011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901011 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.140 local terms energy: -80.306354 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -6.395 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -100.653660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.653660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.653660 (E_RNA) where: Base-Base interactions energy: -24.774 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.169 local terms energy: -75.710771 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -6.495 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -393.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722454 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.066 local terms energy: -127.320547 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -387.104860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104860 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.004 local terms energy: -129.908341 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -377.501802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.501802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501802 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.008 local terms energy: -124.494980 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.251 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -374.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411996 (E_RNA) where: Base-Base interactions energy: -256.899 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.725 local terms energy: -116.788089 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -316.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.119115 (E_RNA) where: Base-Base interactions energy: -223.546 where: short stacking energy: -87.184 Base-Backbone interact. energy: -1.399 local terms energy: -91.173753 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -8.855 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -281.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.044476 (E_RNA) where: Base-Base interactions energy: -180.865 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.067 local terms energy: -100.113054 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -136.791961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.791961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.791961 (E_RNA) where: Base-Base interactions energy: -56.154 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.307 local terms energy: -80.330651 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -126.892891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.892891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.892891 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -32.075 Base-Backbone interact. energy: -1.322 local terms energy: -60.374833 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: 0.767 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -108.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016071 (E_RNA) where: Base-Base interactions energy: -44.207 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.042 local terms energy: -63.767473 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: 0.461 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: 102 Temperature: 1.350000 Total energy: -114.087399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.087399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.087399 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -40.099 Base-Backbone interact. energy: -2.387 local terms energy: -66.380138 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -392.582014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.582014 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.051 local terms energy: -133.695914 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -390.208766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.208766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.208766 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.596 local terms energy: -127.696900 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -369.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.729644 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -112.591 Base-Backbone interact. energy: 0.117 local terms energy: -121.951717 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -390.253588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.253588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.253588 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.291 local terms energy: -131.667429 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -312.020977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.020977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.020977 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -81.427 Base-Backbone interact. energy: -1.431 local terms energy: -97.073669 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -282.479581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.479581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.479581 (E_RNA) where: Base-Base interactions energy: -182.082 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.219 local terms energy: -100.178594 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -129.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.696175 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -46.093 Base-Backbone interact. energy: -2.445 local terms energy: -65.483515 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -122.125783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.125783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.125783 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.242 local terms energy: -74.239067 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -127.352830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.352830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.352830 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.587 local terms energy: -71.213480 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.505153 (E_RNA) where: Base-Base interactions energy: -42.448 where: short stacking energy: -42.339 Base-Backbone interact. energy: -0.095 local terms energy: -71.962382 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -4.270 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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -407.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.070955 (E_RNA) where: Base-Base interactions energy: -267.529 where: short stacking energy: -128.101 Base-Backbone interact. energy: -1.052 local terms energy: -138.489957 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -393.664322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.664322 (E_RNA) where: Base-Base interactions energy: -268.577 where: short stacking energy: -124.050 Base-Backbone interact. energy: -0.018 local terms energy: -125.069214 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -372.900412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.900412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900412 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.075 local terms energy: -121.762576 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.325 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -363.461052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.461052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.461052 (E_RNA) where: Base-Base interactions energy: -246.503 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.262 local terms energy: -116.696018 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -327.495552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.495552 (E_RNA) where: Base-Base interactions energy: -215.407 where: short stacking energy: -91.895 Base-Backbone interact. energy: 0.025 local terms energy: -112.113630 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -26.246 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -278.322675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.322675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.322675 (E_RNA) where: Base-Base interactions energy: -190.011 where: short stacking energy: -76.699 Base-Backbone interact. energy: -1.630 local terms energy: -86.681051 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -124.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.022984 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.725 local terms energy: -79.650210 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -117.260926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260926 (E_RNA) where: Base-Base interactions energy: -43.464 where: short stacking energy: -29.962 Base-Backbone interact. energy: -0.844 local terms energy: -72.953838 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.028 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -113.693685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.693685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.693685 (E_RNA) where: Base-Base interactions energy: -42.192 where: short stacking energy: -28.093 Base-Backbone interact. energy: -1.672 local terms energy: -69.829753 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -107.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.895952 (E_RNA) where: Base-Base interactions energy: -32.503 where: short stacking energy: -30.489 Base-Backbone interact. energy: -0.407 local terms energy: -74.985892 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -394.833049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833049 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.010 local terms energy: -121.716517 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -391.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120158 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.397 local terms energy: -127.144129 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -375.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.772541 (E_RNA) where: Base-Base interactions energy: -259.480 where: short stacking energy: -119.148 Base-Backbone interact. energy: -1.408 local terms energy: -114.884828 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -340.691483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.691483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.691483 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -97.229 Base-Backbone interact. energy: -0.072 local terms energy: -103.718096 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -368.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.264419 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.006 local terms energy: -113.189244 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -311.776647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.776647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.776647 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.177 local terms energy: -96.169848 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -122.957897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.957897 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.594 local terms energy: -73.339345 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -117.646005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.646005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.646005 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.534 local terms energy: -72.107546 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.757 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -134.671653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671653 (E_RNA) where: Base-Base interactions energy: -57.464 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.716 local terms energy: -76.491930 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -110.292914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292914 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -29.274 Base-Backbone interact. energy: -0.105 local terms energy: -80.914365 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -393.948437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.948437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948437 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.042 local terms energy: -128.518563 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -384.033673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.033673 (E_RNA) where: Base-Base interactions energy: -260.140 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.017 local terms energy: -123.876684 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -376.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303348 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.077 local terms energy: -115.798875 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -349.684410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684410 (E_RNA) where: Base-Base interactions energy: -241.474 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.209 local terms energy: -108.001336 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -363.718948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.718948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.718948 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.028 local terms energy: -120.206262 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -288.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.102243 (E_RNA) where: Base-Base interactions energy: -195.749 where: short stacking energy: -79.297 Base-Backbone interact. energy: -1.485 local terms energy: -90.867980 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -23.084 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -122.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.682985 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -39.552 Base-Backbone interact. energy: 1.020 local terms energy: -81.955382 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -6.137 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -126.515040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.515040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.515040 (E_RNA) where: Base-Base interactions energy: -48.998 where: short stacking energy: -24.120 Base-Backbone interact. energy: -1.499 local terms energy: -76.018032 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -4.109 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: 106 Temperature: 1.300000 Total energy: -112.678925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.678925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.678925 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.192 local terms energy: -67.117684 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -95.014290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.014290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.014290 (E_RNA) where: Base-Base interactions energy: -24.870 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.989 local terms energy: -69.155362 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -397.825622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.825622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.825622 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.083 local terms energy: -124.728205 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.584 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -388.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.877951 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -113.925 Base-Backbone interact. energy: -1.100 local terms energy: -131.778132 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -378.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081708 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.003 local terms energy: -123.126200 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.568 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -377.148964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.148964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148964 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.401 local terms energy: -124.883533 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.776 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -344.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.649998 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.544 local terms energy: -109.046159 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -27.281 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -287.982359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982359 (E_RNA) where: Base-Base interactions energy: -184.117 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.448 local terms energy: -103.416939 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -16.453 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -132.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.890447 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -40.177 Base-Backbone interact. energy: 1.090 local terms energy: -73.491755 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -114.042575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.042575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.042575 (E_RNA) where: Base-Base interactions energy: -38.927 where: short stacking energy: -38.523 Base-Backbone interact. energy: -0.157 local terms energy: -74.958480 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -127.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741947 (E_RNA) where: Base-Base interactions energy: -54.899 where: short stacking energy: -41.831 Base-Backbone interact. energy: -0.169 local terms energy: -72.674340 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -109.726222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.726222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.726222 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -26.898 Base-Backbone interact. energy: -0.476 local terms energy: -74.935190 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -17.412 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -394.340741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.340741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340741 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.391 local terms energy: -126.689903 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.898 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -393.002031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.002031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.002031 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -118.105 Base-Backbone interact. energy: -2.152 local terms energy: -130.498345 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.027 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -384.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.119380 (E_RNA) where: Base-Base interactions energy: -272.412 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.005 local terms energy: -111.702429 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -363.316555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.316555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316555 (E_RNA) where: Base-Base interactions energy: -252.655 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.249 local terms energy: -110.412349 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.002 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -334.096837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.096837 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.019 local terms energy: -103.254968 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -25.376 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -268.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212637 (E_RNA) where: Base-Base interactions energy: -173.725 where: short stacking energy: -78.060 Base-Backbone interact. energy: 0.261 local terms energy: -94.748801 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -123.178304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178304 (E_RNA) where: Base-Base interactions energy: -42.262 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.151 local terms energy: -80.765103 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -128.635227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.635227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.635227 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.499 local terms energy: -71.812666 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -125.599671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.599671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.599671 (E_RNA) where: Base-Base interactions energy: -55.365 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.231 local terms energy: -70.002953 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -12.331 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -101.322881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.322881 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -33.203 Base-Backbone interact. energy: -2.293 local terms energy: -54.257616 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -391.691155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691155 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.418 local terms energy: -120.252439 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -388.732748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732748 (E_RNA) where: Base-Base interactions energy: -270.584 where: short stacking energy: -124.820 Base-Backbone interact. energy: -0.009 local terms energy: -118.139825 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -374.444201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444201 (E_RNA) where: Base-Base interactions energy: -252.951 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.002 local terms energy: -121.490689 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -364.797012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.797012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.797012 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.531 local terms energy: -121.241750 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.684 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -312.305987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.305987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.305987 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.108 local terms energy: -106.081970 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -286.450234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.450234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.450234 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.227 local terms energy: -87.551028 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -124.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829401 (E_RNA) where: Base-Base interactions energy: -40.592 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.514 local terms energy: -83.723366 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -155.047370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.047370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.047370 (E_RNA) where: Base-Base interactions energy: -75.375 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.318 local terms energy: -79.355043 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -2.940 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: 109 Temperature: 1.300000 Total energy: -120.366505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.366505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.366505 (E_RNA) where: Base-Base interactions energy: -39.843 where: short stacking energy: -37.036 Base-Backbone interact. energy: -1.405 local terms energy: -79.118940 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -114.855234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.855234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855234 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -16.989 Base-Backbone interact. energy: -0.511 local terms energy: -70.889363 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.516 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -400.413978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.413978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.413978 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.498 local terms energy: -131.669934 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.009 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -392.951063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.951063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951063 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.015 local terms energy: -119.319521 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -379.372279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.372279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372279 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.004 local terms energy: -116.959711 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.687 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -376.405316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.405316 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -125.351 Base-Backbone interact. energy: -0.286 local terms energy: -114.174861 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -295.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.516671 (E_RNA) where: Base-Base interactions energy: -210.558 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.674 local terms energy: -84.284024 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -311.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.207223 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.821 local terms energy: -101.989065 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -202.954708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.954708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.954708 (E_RNA) where: Base-Base interactions energy: -123.441 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.406 local terms energy: -79.107389 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -135.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.502030 (E_RNA) where: Base-Base interactions energy: -60.335 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.583 local terms energy: -74.584066 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -13.979 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -108.669631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.669631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.669631 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -22.910 Base-Backbone interact. energy: -0.749 local terms energy: -56.898050 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 9.543 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -112.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.905004 (E_RNA) where: Base-Base interactions energy: -56.213 where: short stacking energy: -31.050 Base-Backbone interact. energy: 0.208 local terms energy: -56.899693 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -389.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.539410 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -123.371 Base-Backbone interact. energy: -0.002 local terms energy: -114.858276 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -37.295 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -389.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755861 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.124 local terms energy: -122.957645 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -33.095 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: 111 Temperature: 1.000000 Total energy: -379.453565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.453565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453565 (E_RNA) where: Base-Base interactions energy: -256.021 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.291 local terms energy: -123.141439 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -370.521760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.521760 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.010 local terms energy: -120.093319 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -17.331 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -320.742799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.742799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.742799 (E_RNA) where: Base-Base interactions energy: -220.004 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.643 local terms energy: -100.095759 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -12.997 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -321.484521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.484521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.484521 (E_RNA) where: Base-Base interactions energy: -212.053 where: short stacking energy: -88.167 Base-Backbone interact. energy: 0.451 local terms energy: -109.881607 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -27.985 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -240.260099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.260099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.260099 (E_RNA) where: Base-Base interactions energy: -147.902 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.738 local terms energy: -91.619607 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -14.924 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -116.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.673338 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.137 local terms energy: -72.485100 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.990 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -128.559227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.559227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.559227 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -45.999 Base-Backbone interact. energy: -0.884 local terms energy: -70.970476 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -105.751227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.751227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.751227 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -39.233 Base-Backbone interact. energy: 0.926 local terms energy: -63.046439 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -391.459148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.459148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.459148 (E_RNA) where: Base-Base interactions energy: -272.712 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.064 local terms energy: -118.683099 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.140 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -386.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362468 (E_RNA) where: Base-Base interactions energy: -262.035 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.113 local terms energy: -124.214107 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -382.515424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515424 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.189 local terms energy: -124.711313 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.912 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -365.385538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385538 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -112.199 Base-Backbone interact. energy: -1.404 local terms energy: -108.458454 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -10.195 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -320.243042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.243042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243042 (E_RNA) where: Base-Base interactions energy: -215.486 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.536 local terms energy: -104.220444 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -29.931 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -296.987777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.987777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987777 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -91.211 Base-Backbone interact. energy: 0.656 local terms energy: -88.190138 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -253.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.292794 (E_RNA) where: Base-Base interactions energy: -162.362 where: short stacking energy: -70.874 Base-Backbone interact. energy: -1.332 local terms energy: -89.598775 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -118.713204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.713204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.713204 (E_RNA) where: Base-Base interactions energy: -49.430 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.347 local terms energy: -68.936118 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -0.669 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -113.381893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.381893 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.301 local terms energy: -75.575080 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -0.532 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: 112 Temperature: 1.350000 Total energy: -122.615093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.615093 (E_RNA) where: Base-Base interactions energy: -59.727 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.262 local terms energy: -62.626521 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -392.835545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835545 (E_RNA) where: Base-Base interactions energy: -261.748 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.020 local terms energy: -131.067250 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -382.003442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003442 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.094 local terms energy: -122.296099 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.272 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -379.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252833 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.002 local terms energy: -122.107702 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -368.862901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.862901 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.066 local terms energy: -112.288950 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.444 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -326.180239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.180239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.180239 (E_RNA) where: Base-Base interactions energy: -208.748 where: short stacking energy: -95.909 Base-Backbone interact. energy: -1.082 local terms energy: -116.350775 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -313.424229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.424229 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.662 local terms energy: -101.418492 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -271.765582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.765582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765582 (E_RNA) where: Base-Base interactions energy: -176.920 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.441 local terms energy: -94.404682 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -135.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.785005 (E_RNA) where: Base-Base interactions energy: -51.781 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.283 local terms energy: -83.721390 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -11.940 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -106.463202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.463202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.463202 (E_RNA) where: Base-Base interactions energy: -32.861 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.217 local terms energy: -73.385037 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -111.825592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.825592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.825592 (E_RNA) where: Base-Base interactions energy: -56.729 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.576 local terms energy: -54.520531 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -0.231 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -387.147483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.147483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.147483 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.219 local terms energy: -125.792644 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -30.795 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -379.475439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.475439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.475439 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.515 local terms energy: -123.149196 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -382.339279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.339279 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.027 local terms energy: -125.037637 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.404 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -371.747136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.747136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.747136 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.138 local terms energy: -127.804596 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -342.434015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.434015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.434015 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.002 local terms energy: -112.869378 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -311.035749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035749 (E_RNA) where: Base-Base interactions energy: -218.090 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.337 local terms energy: -92.609619 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -267.774122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.774122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.774122 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.649 local terms energy: -77.009735 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.577 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -122.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.715668 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -43.828 Base-Backbone interact. energy: -1.158 local terms energy: -73.064116 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -2.787 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: 114 Temperature: 1.300000 Total energy: -117.675405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.675405 (E_RNA) where: Base-Base interactions energy: -44.883 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.845 local terms energy: -71.947613 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -102.349469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349469 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -25.764 Base-Backbone interact. energy: -0.359 local terms energy: -63.060141 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -11.366 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: 115 Temperature: 0.900000 Total energy: -399.582994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.582994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.582994 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.290 local terms energy: -128.874649 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -385.641612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.641612 (E_RNA) where: Base-Base interactions energy: -267.795 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.004 local terms energy: -117.842778 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -14.757 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -368.894291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894291 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.044 local terms energy: -124.150113 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -363.300565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.300565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.300565 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.311 local terms energy: -111.256736 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -327.982680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.982680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.982680 (E_RNA) where: Base-Base interactions energy: -216.198 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.011 local terms energy: -111.773289 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -332.430879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.430879 (E_RNA) where: Base-Base interactions energy: -235.819 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.670 local terms energy: -95.941445 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -275.003881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.003881 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.025 local terms energy: -98.263768 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -26.088 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -124.073381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.073381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.073381 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.272 local terms energy: -77.923728 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -105.088989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.088989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.088989 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -34.675 Base-Backbone interact. energy: 0.347 local terms energy: -65.929864 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -107.715918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715918 (E_RNA) where: Base-Base interactions energy: -34.863 where: short stacking energy: -34.640 Base-Backbone interact. energy: -0.070 local terms energy: -72.782367 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -396.521024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.521024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521024 (E_RNA) where: Base-Base interactions energy: -267.937 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.509 local terms energy: -128.074617 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -378.841618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841618 (E_RNA) where: Base-Base interactions energy: -255.857 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.393 local terms energy: -122.592166 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -374.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.261924 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.196 local terms energy: -115.782748 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -380.587488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587488 (E_RNA) where: Base-Base interactions energy: -255.611 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.418 local terms energy: -124.557911 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -336.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.773901 (E_RNA) where: Base-Base interactions energy: -223.141 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.780 local terms energy: -112.852187 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -26.384 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -319.463955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.463955 (E_RNA) where: Base-Base interactions energy: -213.468 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.140 local terms energy: -105.855475 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.515 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -284.620953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620953 (E_RNA) where: Base-Base interactions energy: -188.437 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.473 local terms energy: -95.711099 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -122.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981045 (E_RNA) where: Base-Base interactions energy: -43.022 where: short stacking energy: -39.733 Base-Backbone interact. energy: 1.269 local terms energy: -81.228209 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -108.021098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021098 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.348 local terms energy: -66.696480 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -7.743 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -106.165646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.165646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.165646 (E_RNA) where: Base-Base interactions energy: -40.070 where: short stacking energy: -27.917 Base-Backbone interact. energy: -1.037 local terms energy: -65.059153 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: 5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -396.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.709181 (E_RNA) where: Base-Base interactions energy: -265.808 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.067 local terms energy: -130.833944 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -388.858110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.858110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.858110 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -114.505 Base-Backbone interact. energy: -1.639 local terms energy: -124.168415 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -376.904230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.904230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.904230 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.293 local terms energy: -120.553265 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -360.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810677 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.010 local terms energy: -119.180473 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.627 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -341.012840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.012840 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.009 local terms energy: -110.368997 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -300.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.184274 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.618 local terms energy: -103.126710 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -22.183 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -250.286751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.286751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.286751 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -63.901 Base-Backbone interact. energy: -1.529 local terms energy: -93.213769 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -18.703 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -136.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347468 (E_RNA) where: Base-Base interactions energy: -76.202 where: short stacking energy: -34.201 Base-Backbone interact. energy: -0.795 local terms energy: -59.349952 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -122.174395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.174395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.174395 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.217 local terms energy: -71.896126 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -104.671493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.671493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671493 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -31.125 Base-Backbone interact. energy: -0.227 local terms energy: -71.615606 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -390.927398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927398 (E_RNA) where: Base-Base interactions energy: -275.601 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.239 local terms energy: -115.087260 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -34.878 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -387.073039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.073039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073039 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -110.624 Base-Backbone interact. energy: -1.067 local terms energy: -136.299490 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -379.167106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.167106 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.036 local terms energy: -120.935920 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -372.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477876 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.302 local terms energy: -124.039810 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -334.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.930536 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.091 local terms energy: -102.514348 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -24.182 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -297.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.931826 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.220 local terms energy: -106.071228 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -23.906 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -217.148048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.148048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148048 (E_RNA) where: Base-Base interactions energy: -129.535 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.807 local terms energy: -86.806808 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -117.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.556629 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.261 local terms energy: -81.857135 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -127.668153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.668153 (E_RNA) where: Base-Base interactions energy: -51.562 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.155 local terms energy: -75.950508 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -105.526251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526251 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -30.475 Base-Backbone interact. energy: 1.427 local terms energy: -66.992342 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -2.246 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.663220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.663220 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.047 local terms energy: -127.761595 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -391.838836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.838836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.838836 (E_RNA) where: Base-Base interactions energy: -269.546 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.166 local terms energy: -122.127101 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -375.041235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.041235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.041235 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.005 local terms energy: -114.774037 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -375.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.245197 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.474 local terms energy: -118.618961 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.975 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: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -326.288494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.288494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.288494 (E_RNA) where: Base-Base interactions energy: -221.336 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.805 local terms energy: -104.148337 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -20.125 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -316.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.646110 (E_RNA) where: Base-Base interactions energy: -201.781 where: short stacking energy: -89.863 Base-Backbone interact. energy: -1.044 local terms energy: -113.820843 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -242.663152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.663152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.663152 (E_RNA) where: Base-Base interactions energy: -160.344 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.248 local terms energy: -82.071136 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -121.404216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.404216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.404216 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.854 local terms energy: -74.809980 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -9.161 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -133.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.941832 (E_RNA) where: Base-Base interactions energy: -66.643 where: short stacking energy: -43.619 Base-Backbone interact. energy: 1.112 local terms energy: -68.410763 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.082 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -105.939079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.939079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.939079 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -34.457 Base-Backbone interact. energy: -0.259 local terms energy: -60.059315 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -397.040601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.040601 (E_RNA) where: Base-Base interactions energy: -271.984 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.042 local terms energy: -125.014020 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -36.925 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -381.892956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.892956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.892956 (E_RNA) where: Base-Base interactions energy: -251.249 where: short stacking energy: -113.391 Base-Backbone interact. energy: -1.615 local terms energy: -129.029339 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.419 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -387.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075888 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -118.964 Base-Backbone interact. energy: -1.981 local terms energy: -125.394058 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -362.447707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.447707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.447707 (E_RNA) where: Base-Base interactions energy: -245.525 where: short stacking energy: -107.682 Base-Backbone interact. energy: -0.039 local terms energy: -116.883772 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -311.218451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.218451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.218451 (E_RNA) where: Base-Base interactions energy: -210.744 where: short stacking energy: -94.745 Base-Backbone interact. energy: 1.118 local terms energy: -101.592695 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -284.800262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.800262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.800262 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.174 local terms energy: -90.951736 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -290.705558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.705558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.705558 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.160 local terms energy: -87.946084 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -126.068354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068354 (E_RNA) where: Base-Base interactions energy: -57.321 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.402 local terms energy: -68.346108 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -10.277 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -111.940660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.940660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.940660 (E_RNA) where: Base-Base interactions energy: -49.649 where: short stacking energy: -45.564 Base-Backbone interact. energy: 0.433 local terms energy: -62.724581 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: 2.155 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -113.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.317973 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -35.939 Base-Backbone interact. energy: -0.659 local terms energy: -72.865443 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -395.676886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.676886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.676886 (E_RNA) where: Base-Base interactions energy: -267.149 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.612 local terms energy: -127.915638 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.558 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.961567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.961567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961567 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.020 local terms energy: -123.572474 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -384.757232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757232 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.367 local terms energy: -130.245854 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -372.826002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.826002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.826002 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -114.160 Base-Backbone interact. energy: 0.007 local terms energy: -124.434873 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.552 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -308.327688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.327688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.327688 (E_RNA) where: Base-Base interactions energy: -207.966 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.073 local terms energy: -100.289451 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -320.941070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.941070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941070 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.374 local terms energy: -109.930818 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -290.589571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.589571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589571 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.137 local terms energy: -90.783544 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -19.467 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -139.375837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.375837 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -48.037 Base-Backbone interact. energy: -0.160 local terms energy: -81.323324 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -138.587480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.587480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587480 (E_RNA) where: Base-Base interactions energy: -62.354 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.318 local terms energy: -75.916047 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.005 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -113.425409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.425409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.425409 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -30.408 Base-Backbone interact. energy: 0.568 local terms energy: -78.123437 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.627 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -399.076661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076661 (E_RNA) where: Base-Base interactions energy: -268.472 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.141 local terms energy: -130.464088 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -386.906719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.906719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.906719 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -119.911 Base-Backbone interact. energy: -1.109 local terms energy: -125.638220 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -369.889584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.889584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.889584 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.250 local terms energy: -113.447049 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.101 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -371.102351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.102351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.102351 (E_RNA) where: Base-Base interactions energy: -249.264 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.115 local terms energy: -121.722851 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -340.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.465256 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.107 local terms energy: -109.681451 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -289.920000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.920000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.920000 (E_RNA) where: Base-Base interactions energy: -186.660 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.140 local terms energy: -103.120371 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -252.558571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.558571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.558571 (E_RNA) where: Base-Base interactions energy: -170.482 where: short stacking energy: -57.515 Base-Backbone interact. energy: 0.548 local terms energy: -82.624409 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -116.349158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.349158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.349158 (E_RNA) where: Base-Base interactions energy: -43.717 where: short stacking energy: -34.575 Base-Backbone interact. energy: -0.082 local terms energy: -72.550106 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -113.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.501858 (E_RNA) where: Base-Base interactions energy: -39.011 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.472 local terms energy: -74.019221 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -13.419 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -109.136911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136911 (E_RNA) where: Base-Base interactions energy: -41.312 where: short stacking energy: -36.230 Base-Backbone interact. energy: -0.064 local terms energy: -67.761027 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -397.294307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294307 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.074 local terms energy: -121.695349 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -373.161252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161252 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.240 local terms energy: -117.157627 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -381.091330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.091330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.091330 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -112.625 Base-Backbone interact. energy: -1.050 local terms energy: -128.308955 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -378.355449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355449 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -114.869 Base-Backbone interact. energy: 0.298 local terms energy: -129.810792 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -330.920255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.920255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.920255 (E_RNA) where: Base-Base interactions energy: -221.507 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.731 local terms energy: -108.681524 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -297.868996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.868996 (E_RNA) where: Base-Base interactions energy: -201.703 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.464 local terms energy: -95.701567 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -285.946713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.946713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.946713 (E_RNA) where: Base-Base interactions energy: -189.285 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.862 local terms energy: -95.799690 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -124.749218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.749218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.749218 (E_RNA) where: Base-Base interactions energy: -48.346 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.322 local terms energy: -76.082050 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -5.685 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -119.179940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.179940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.179940 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.041 local terms energy: -82.079092 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -129.333687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.333687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.333687 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -33.071 Base-Backbone interact. energy: 1.510 local terms energy: -65.745478 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -4.056 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: 124 Temperature: 0.900000 Total energy: -392.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.022963 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.019 local terms energy: -119.622907 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -15.586 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -375.240181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.240181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.240181 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.050 local terms energy: -121.164689 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -386.538094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.538094 (E_RNA) where: Base-Base interactions energy: -263.483 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.110 local terms energy: -122.945981 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.669 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -359.109210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.109210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109210 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.005 local terms energy: -115.489059 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -340.971054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971054 (E_RNA) where: Base-Base interactions energy: -231.346 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.216 local terms energy: -109.409193 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -295.637537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.637537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.637537 (E_RNA) where: Base-Base interactions energy: -188.310 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.075 local terms energy: -107.252476 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -272.786801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786801 (E_RNA) where: Base-Base interactions energy: -184.488 where: short stacking energy: -73.190 Base-Backbone interact. energy: -1.115 local terms energy: -87.183830 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -123.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.973720 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.618 local terms energy: -74.434457 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -117.852906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.852906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.852906 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.889 local terms energy: -66.587966 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -113.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.305474 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -36.320 Base-Backbone interact. energy: 1.433 local terms energy: -67.942919 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -11.433 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: 125 Temperature: 0.900000 Total energy: -396.539658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.539658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.539658 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.003 local terms energy: -127.892054 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -385.962359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962359 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -120.266 Base-Backbone interact. energy: -1.153 local terms energy: -124.961862 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -377.695696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.695696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.695696 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.008 local terms energy: -121.243351 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -377.257902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257902 (E_RNA) where: Base-Base interactions energy: -263.022 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.012 local terms energy: -114.223617 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -328.104010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.104010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.104010 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.134 local terms energy: -101.810841 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -317.259554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.259554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.259554 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.158 local terms energy: -95.244999 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -24.391 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -280.603075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.603075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.603075 (E_RNA) where: Base-Base interactions energy: -192.083 where: short stacking energy: -86.229 Base-Backbone interact. energy: 1.316 local terms energy: -89.835456 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -118.267394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.267394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.267394 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.246 local terms energy: -77.801855 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -96.807558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.807558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.807558 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.417 local terms energy: -53.343536 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -114.566300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.566300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.566300 (E_RNA) where: Base-Base interactions energy: -50.465 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.201 local terms energy: -63.899934 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -392.768366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.768366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.768366 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.858 local terms energy: -122.495836 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.479 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: 126 Temperature: 0.950000 Total energy: -385.198637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.198637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.198637 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.018 local terms energy: -124.693881 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -377.737457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737457 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.136 local terms energy: -113.579417 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -368.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804203 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.908 local terms energy: -119.941642 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -319.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.176098 (E_RNA) where: Base-Base interactions energy: -205.679 where: short stacking energy: -89.527 Base-Backbone interact. energy: -1.028 local terms energy: -112.468793 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -300.770758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.770758 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.296 local terms energy: -97.360055 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -293.839514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839514 (E_RNA) where: Base-Base interactions energy: -186.664 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.405 local terms energy: -106.770546 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -23.189 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -128.515823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515823 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -34.199 Base-Backbone interact. energy: -1.223 local terms energy: -72.505150 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -124.406328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.406328 (E_RNA) where: Base-Base interactions energy: -59.509 where: short stacking energy: -34.250 Base-Backbone interact. energy: -0.416 local terms energy: -64.481300 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -135.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.596514 (E_RNA) where: Base-Base interactions energy: -55.649 where: short stacking energy: -55.455 Base-Backbone interact. energy: -1.183 local terms energy: -78.764646 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -386.957198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.957198 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.002 local terms energy: -117.651150 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.836 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -384.039648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039648 (E_RNA) where: Base-Base interactions energy: -260.863 where: short stacking energy: -116.685 Base-Backbone interact. energy: -1.025 local terms energy: -122.151352 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -385.563618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563618 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.385 local terms energy: -128.824307 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.906 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -376.627384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627384 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.737 local terms energy: -114.653971 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.128 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -325.237670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.237670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.237670 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -92.886 Base-Backbone interact. energy: 0.037 local terms energy: -112.795286 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -305.477144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.477144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.477144 (E_RNA) where: Base-Base interactions energy: -208.891 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.765 local terms energy: -95.820993 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -12.672 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -287.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.665973 (E_RNA) where: Base-Base interactions energy: -195.186 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.049 local terms energy: -92.430654 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -134.294030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.294030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.294030 (E_RNA) where: Base-Base interactions energy: -50.714 where: short stacking energy: -39.277 Base-Backbone interact. energy: -0.269 local terms energy: -83.311463 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -123.207106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.207106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.207106 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -50.929 Base-Backbone interact. energy: -0.229 local terms energy: -67.313781 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.650150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.650150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.650150 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -52.650 Base-Backbone interact. energy: -0.515 local terms energy: -72.485458 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -389.170184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.170184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170184 (E_RNA) where: Base-Base interactions energy: -258.898 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.830 local terms energy: -129.441541 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.169 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -383.984105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.984105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.984105 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.359 local terms energy: -119.234985 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -383.013274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.013274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.013274 (E_RNA) where: Base-Base interactions energy: -254.276 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.687 local terms energy: -128.050930 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.664 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -357.394527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394527 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -107.995 Base-Backbone interact. energy: -0.096 local terms energy: -116.146354 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -324.719570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.719570 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.802 local terms energy: -106.102686 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -318.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381138 (E_RNA) where: Base-Base interactions energy: -209.788 where: short stacking energy: -95.749 Base-Backbone interact. energy: 0.425 local terms energy: -109.018239 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -279.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.422146 (E_RNA) where: Base-Base interactions energy: -181.103 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.134 local terms energy: -98.184490 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -131.662485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.662485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662485 (E_RNA) where: Base-Base interactions energy: -54.546 where: short stacking energy: -45.776 Base-Backbone interact. energy: -0.288 local terms energy: -76.828671 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -9.047 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -114.191528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.191528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.191528 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -33.538 Base-Backbone interact. energy: 5.168 local terms energy: -74.319702 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: 0.830 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -124.062053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.062053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.062053 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.509 local terms energy: -74.293315 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: 0.277 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -390.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470483 (E_RNA) where: Base-Base interactions energy: -265.855 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.000 local terms energy: -124.615413 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -387.001523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.001523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.001523 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.000 local terms energy: -124.351393 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -368.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.886054 (E_RNA) where: Base-Base interactions energy: -253.711 where: short stacking energy: -111.623 Base-Backbone interact. energy: -0.528 local terms energy: -114.646681 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.211 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -376.650244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.650244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650244 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.420 local terms energy: -120.680595 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -341.508345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.508345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.508345 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.037 local terms energy: -102.223637 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -310.495204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.495204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.495204 (E_RNA) where: Base-Base interactions energy: -211.898 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.181 local terms energy: -98.415814 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -279.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.654049 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.360 local terms energy: -88.638359 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -113.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.139249 (E_RNA) where: Base-Base interactions energy: -45.804 where: short stacking energy: -32.890 Base-Backbone interact. energy: 0.947 local terms energy: -68.281672 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -2.827 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -121.547690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547690 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -34.292 Base-Backbone interact. energy: -1.898 local terms energy: -80.507632 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -4.308 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -111.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.019563 (E_RNA) where: Base-Base interactions energy: -44.888 where: short stacking energy: -40.959 Base-Backbone interact. energy: 1.037 local terms energy: -67.169084 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -3.727 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -396.955915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955915 (E_RNA) where: Base-Base interactions energy: -272.124 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.390 local terms energy: -124.441512 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -391.418043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.418043 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.042 local terms energy: -120.900902 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.449 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: 130 Temperature: 1.000000 Total energy: -381.062548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062548 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.046 local terms energy: -120.121962 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -365.668502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.668502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.668502 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -111.030 Base-Backbone interact. energy: 0.283 local terms energy: -110.310521 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -335.121750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.121750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121750 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.046 local terms energy: -109.059921 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -18.432 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -312.946635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.946635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.946635 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.862 local terms energy: -104.629968 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -26.048 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -265.036509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.036509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.036509 (E_RNA) where: Base-Base interactions energy: -175.994 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.177 local terms energy: -88.865410 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -11.603 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -118.338447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.338447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.338447 (E_RNA) where: Base-Base interactions energy: -48.289 where: short stacking energy: -38.189 Base-Backbone interact. energy: -0.758 local terms energy: -69.291403 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -4.977 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -101.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.260103 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.517 local terms energy: -62.144488 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -113.224795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224795 (E_RNA) where: Base-Base interactions energy: -62.202 where: short stacking energy: -36.145 Base-Backbone interact. energy: 4.505 local terms energy: -55.527893 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.955196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955196 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.237 local terms energy: -131.029609 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.029 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -387.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.754624 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.630 local terms energy: -120.914285 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -375.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.425629 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.168 local terms energy: -118.668341 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -32.202 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -358.024374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.024374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.024374 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.021 local terms energy: -104.273682 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -365.502357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502357 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.321 local terms energy: -118.789654 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -316.714487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714487 (E_RNA) where: Base-Base interactions energy: -215.870 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.240 local terms energy: -100.604066 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -284.357523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357523 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -85.602 Base-Backbone interact. energy: 0.489 local terms energy: -94.047716 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -23.162 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -128.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.397417 (E_RNA) where: Base-Base interactions energy: -61.799 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.210 local terms energy: -66.388036 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -122.772811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.772811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.772811 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.313 local terms energy: -67.173597 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.759 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -114.182108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.182108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.182108 (E_RNA) where: Base-Base interactions energy: -46.825 where: short stacking energy: -22.243 Base-Backbone interact. energy: -0.622 local terms energy: -66.735623 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -384.139450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.139450 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.029 local terms energy: -124.319792 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -382.836883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836883 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.732 local terms energy: -119.592430 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -373.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.280788 (E_RNA) where: Base-Base interactions energy: -249.007 where: short stacking energy: -103.552 Base-Backbone interact. energy: 0.476 local terms energy: -124.749541 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -356.687537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.687537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687537 (E_RNA) where: Base-Base interactions energy: -244.360 where: short stacking energy: -105.108 Base-Backbone interact. energy: 0.251 local terms energy: -112.578437 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -14.489 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -337.364973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.364973 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.533 local terms energy: -111.411528 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -361.698416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.698416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698416 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.014 local terms energy: -120.374618 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -287.976635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.976635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976635 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.129 local terms energy: -101.831590 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -130.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.629513 (E_RNA) where: Base-Base interactions energy: -48.356 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.612 local terms energy: -81.661639 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -120.956921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.956921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.956921 (E_RNA) where: Base-Base interactions energy: -53.755 where: short stacking energy: -49.424 Base-Backbone interact. energy: 0.481 local terms energy: -67.682796 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.919859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.919859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.919859 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.238 local terms energy: -65.695484 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -402.325192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.325192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.325192 (E_RNA) where: Base-Base interactions energy: -276.379 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.208 local terms energy: -125.738755 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -384.836364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.836364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.836364 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.587 local terms energy: -129.641315 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -372.095635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095635 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.572 local terms energy: -120.251298 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.347 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -348.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644785 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.195 local terms energy: -108.104956 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -25.946 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -332.354580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.354580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.354580 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.201 local terms energy: -121.315502 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.000 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -346.631293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.631293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.631293 (E_RNA) where: Base-Base interactions energy: -237.144 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.058 local terms energy: -109.429440 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.794 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -294.778470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.778470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.778470 (E_RNA) where: Base-Base interactions energy: -195.415 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.298 local terms energy: -99.065704 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -131.967025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.967025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.967025 (E_RNA) where: Base-Base interactions energy: -56.517 where: short stacking energy: -41.481 Base-Backbone interact. energy: -1.145 local terms energy: -74.305447 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.384 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -125.526350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526350 (E_RNA) where: Base-Base interactions energy: -50.767 where: short stacking energy: -43.758 Base-Backbone interact. energy: 1.116 local terms energy: -75.875183 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -9.920 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -103.678954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678954 (E_RNA) where: Base-Base interactions energy: -43.282 where: short stacking energy: -35.482 Base-Backbone interact. energy: -0.025 local terms energy: -60.372203 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -5.629 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -399.191827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.191827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.191827 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.047 local terms energy: -129.238475 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -376.994956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994956 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.212 local terms energy: -119.191506 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -343.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.737500 (E_RNA) where: Base-Base interactions energy: -231.102 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.308 local terms energy: -112.327758 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -372.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688847 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.045 local terms energy: -122.796291 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -371.949191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.949191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.949191 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.013 local terms energy: -128.805676 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.411 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -312.585788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.585788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.585788 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.348 local terms energy: -102.488841 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -21.808 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: 134 Temperature: 1.200000 Total energy: -284.854954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.854954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.854954 (E_RNA) where: Base-Base interactions energy: -180.320 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.931 local terms energy: -103.604009 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -122.971438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.971438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.971438 (E_RNA) where: Base-Base interactions energy: -49.252 where: short stacking energy: -40.240 Base-Backbone interact. energy: -0.341 local terms energy: -73.378705 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -117.575472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.575472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.575472 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.868 local terms energy: -69.988839 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: 3.608 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -117.658671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658671 (E_RNA) where: Base-Base interactions energy: -46.536 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.161 local terms energy: -70.961733 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.667 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -396.623642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.623642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623642 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.682 local terms energy: -131.278160 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -378.577745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577745 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.002 local terms energy: -116.735546 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -353.853480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853480 (E_RNA) where: Base-Base interactions energy: -237.633 where: short stacking energy: -87.726 Base-Backbone interact. energy: -1.032 local terms energy: -115.188629 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -371.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.328132 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -116.479 Base-Backbone interact. energy: 0.146 local terms energy: -114.873668 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -358.936722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.936722 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.004 local terms energy: -119.095666 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -30.801 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -278.686161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686161 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.604 local terms energy: -84.336021 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -299.505296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.505296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.505296 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -88.307 Base-Backbone interact. energy: -1.161 local terms energy: -96.200796 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -126.878885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.878885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.878885 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.997 local terms energy: -73.724362 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -12.350 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: 135 Temperature: 1.300000 Total energy: -108.231246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.231246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.231246 (E_RNA) where: Base-Base interactions energy: -46.088 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.643 local terms energy: -61.499597 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.520 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -105.843498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.843498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.843498 (E_RNA) where: Base-Base interactions energy: -35.186 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.310 local terms energy: -70.347935 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.201 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -388.953050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.953050 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.002 local terms energy: -126.679389 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -34.816 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: 136 Temperature: 0.950000 Total energy: -392.921361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.921361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.921361 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.239 local terms energy: -126.021009 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -372.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395193 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.911 local terms energy: -115.187528 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -339.799623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.799623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.799623 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.176 local terms energy: -112.519183 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -359.194257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.194257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.194257 (E_RNA) where: Base-Base interactions energy: -240.641 where: short stacking energy: -102.935 Base-Backbone interact. energy: -0.074 local terms energy: -118.479156 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -279.040389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.040389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.040389 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.075 local terms energy: -101.107400 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -309.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350287 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.505 local terms energy: -100.845897 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -11.132 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -125.253972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253972 (E_RNA) where: Base-Base interactions energy: -54.141 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.575 local terms energy: -70.537661 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -0.783 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -108.658562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.658562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.658562 (E_RNA) where: Base-Base interactions energy: -29.207 where: short stacking energy: -26.568 Base-Backbone interact. energy: -0.698 local terms energy: -78.753035 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -113.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.532513 (E_RNA) where: Base-Base interactions energy: -43.318 where: short stacking energy: -30.560 Base-Backbone interact. energy: -1.104 local terms energy: -69.110363 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -399.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.833564 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.761 local terms energy: -134.064899 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -35.284 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: 137 Temperature: 0.950000 Total energy: -398.184816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.184816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184816 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.604 local terms energy: -128.955146 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -377.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.283788 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.392 local terms energy: -117.084559 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -15.999 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -365.829763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.829763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.829763 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.047 local terms energy: -106.924486 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -346.264738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.264738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.264738 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -101.768 Base-Backbone interact. energy: 0.530 local terms energy: -100.372925 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -25.504 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -305.130135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.130135 (E_RNA) where: Base-Base interactions energy: -199.433 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.081 local terms energy: -105.616503 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -226.437923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.437923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.437923 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -51.019 Base-Backbone interact. energy: 0.134 local terms energy: -92.622136 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -136.817497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.817497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.817497 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -32.037 Base-Backbone interact. energy: -3.476 local terms energy: -75.243775 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -11.133 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -138.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.123660 (E_RNA) where: Base-Base interactions energy: -53.654 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.816 local terms energy: -83.653275 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -0.527 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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -106.619587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619587 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -36.165 Base-Backbone interact. energy: 4.193 local terms energy: -72.324558 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -392.862106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.862106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.862106 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -124.803 Base-Backbone interact. energy: -1.272 local terms energy: -128.215822 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -383.635869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.635869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635869 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -114.603 Base-Backbone interact. energy: -1.550 local terms energy: -125.135130 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -369.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.522871 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.000 local terms energy: -121.719179 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -374.844787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.844787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.844787 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -112.770 Base-Backbone interact. energy: 0.966 local terms energy: -122.019420 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -331.685351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.685351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685351 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.894 local terms energy: -103.529684 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -334.548813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.548813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548813 (E_RNA) where: Base-Base interactions energy: -234.332 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.287 local terms energy: -99.930373 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -29.872 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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -151.404451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.404451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.404451 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -42.937 Base-Backbone interact. energy: 1.097 local terms energy: -79.781398 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -9.328 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -220.850303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.850303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.850303 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -60.398 Base-Backbone interact. energy: -1.753 local terms energy: -89.226785 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -17.984 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -116.435600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.435600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.435600 (E_RNA) where: Base-Base interactions energy: -42.961 where: short stacking energy: -37.135 Base-Backbone interact. energy: -1.005 local terms energy: -72.469716 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -104.371658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.371658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371658 (E_RNA) where: Base-Base interactions energy: -41.333 where: short stacking energy: -33.189 Base-Backbone interact. energy: -0.528 local terms energy: -62.510714 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -377.302028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.302028 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -115.417 Base-Backbone interact. energy: -0.763 local terms energy: -123.304260 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.915 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -383.665626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.665626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665626 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.024 local terms energy: -122.824360 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -375.897074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897074 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.632 local terms energy: -123.015102 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.737 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -373.201962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201962 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.001 local terms energy: -122.874004 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -336.258607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.258607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.258607 (E_RNA) where: Base-Base interactions energy: -226.100 where: short stacking energy: -96.113 Base-Backbone interact. energy: -1.349 local terms energy: -108.809749 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -26.568 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -334.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.335844 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.137 local terms energy: -98.997996 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -140.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.397085 (E_RNA) where: Base-Base interactions energy: -54.787 where: short stacking energy: -53.681 Base-Backbone interact. energy: -0.359 local terms energy: -85.250738 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -242.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.601718 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -69.656 Base-Backbone interact. energy: -1.171 local terms energy: -86.831104 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -115.717351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.717351 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.556 local terms energy: -67.434982 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -106.211243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211243 (E_RNA) where: Base-Base interactions energy: -35.406 where: short stacking energy: -34.704 Base-Backbone interact. energy: -0.499 local terms energy: -70.305555 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -397.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.946919 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.191 local terms energy: -131.832037 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -22.559 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.837014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.837014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837014 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.247 local terms energy: -122.693517 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.796 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -372.632364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.632364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.632364 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.592 local terms energy: -116.300908 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -376.157106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.157106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157106 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.015 local terms energy: -122.611459 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -341.001873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.001873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.001873 (E_RNA) where: Base-Base interactions energy: -240.724 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.474 local terms energy: -99.804631 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -323.266581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.266581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266581 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.110 local terms energy: -95.541122 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -241.008044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.008044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.008044 (E_RNA) where: Base-Base interactions energy: -144.774 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.666 local terms energy: -95.567814 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -9.167 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -119.326330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.326330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.326330 (E_RNA) where: Base-Base interactions energy: -41.828 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.145 local terms energy: -77.353806 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -5.117 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -117.607069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.607069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.607069 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -33.691 Base-Backbone interact. energy: 0.712 local terms energy: -76.134846 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -108.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.769674 (E_RNA) where: Base-Base interactions energy: -30.208 where: short stacking energy: -22.473 Base-Backbone interact. energy: -0.200 local terms energy: -78.361442 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.202175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.202175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.202175 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.016 local terms energy: -128.684493 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.932 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: 141 Temperature: 0.950000 Total energy: -385.040566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.040566 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.021 local terms energy: -123.970318 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -369.755357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.755357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.755357 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -107.923 Base-Backbone interact. energy: -1.113 local terms energy: -119.021903 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -349.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.213158 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -97.735 Base-Backbone interact. energy: -1.019 local terms energy: -105.194111 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -371.332615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332615 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -119.888 Base-Backbone interact. energy: 0.149 local terms energy: -112.883896 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.056 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -331.011343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.011343 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -99.274 Base-Backbone interact. energy: 0.395 local terms energy: -105.994318 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -29.088 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -272.609482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.609482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.609482 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.171 local terms energy: -95.836064 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -22.014 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: 141 Temperature: 1.250000 Total energy: -124.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.853599 (E_RNA) where: Base-Base interactions energy: -57.608 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.318 local terms energy: -66.927759 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -103.847814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.847814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847814 (E_RNA) where: Base-Base interactions energy: -36.057 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.271 local terms energy: -67.519839 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -104.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.395082 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.272 local terms energy: -68.208918 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -384.398460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.398460 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.868 local terms energy: -127.278563 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.077 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: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -393.381737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.381737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381737 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.189 local terms energy: -127.907013 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -381.283830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.283830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283830 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.239 local terms energy: -121.290410 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.738 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -363.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.876921 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.351 local terms energy: -116.367200 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -369.997141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.997141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.997141 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.076 local terms energy: -120.201817 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -336.545501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.545501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.545501 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.369 local terms energy: -105.052315 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -216.760675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.760675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.760675 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.338 local terms energy: -87.703378 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -113.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.149875 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.372 local terms energy: -56.270002 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -102.644739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.644739 (E_RNA) where: Base-Base interactions energy: -28.681 where: short stacking energy: -26.191 Base-Backbone interact. energy: -0.548 local terms energy: -73.415764 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -115.578740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.578740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.578740 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.470 local terms energy: -69.554235 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -399.238271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238271 (E_RNA) where: Base-Base interactions energy: -275.438 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.458 local terms energy: -123.341496 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -390.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440940 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -123.590 Base-Backbone interact. energy: -0.340 local terms energy: -125.188056 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -375.595657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595657 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.029 local terms energy: -113.487265 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -380.928238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.928238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.928238 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.470 local terms energy: -119.073785 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -332.207086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.207086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.207086 (E_RNA) where: Base-Base interactions energy: -231.033 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.263 local terms energy: -100.911323 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -319.271281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271281 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.051 local terms energy: -106.935796 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.875 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -244.772329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.772329 (E_RNA) where: Base-Base interactions energy: -151.943 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.811 local terms energy: -92.018515 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -17.316 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -117.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.144385 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.171 local terms energy: -67.629999 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -9.497 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -120.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.832086 (E_RNA) where: Base-Base interactions energy: -37.281 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.464 local terms energy: -83.087446 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -113.307619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.307619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.307619 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -45.134 Base-Backbone interact. energy: 0.120 local terms energy: -65.476722 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -387.123925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.123925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123925 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.017 local terms energy: -126.463617 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -388.982089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.982089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.982089 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -114.979 Base-Backbone interact. energy: 0.269 local terms energy: -124.287923 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -378.095768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095768 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.489 local terms energy: -122.260873 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -371.576213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.576213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576213 (E_RNA) where: Base-Base interactions energy: -251.837 where: short stacking energy: -110.846 Base-Backbone interact. energy: -3.513 local terms energy: -116.226226 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -311.727955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727955 (E_RNA) where: Base-Base interactions energy: -208.645 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.584 local terms energy: -102.499100 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -20.863 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -329.770541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.770541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.770541 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.193 local terms energy: -99.140004 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -243.162381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.162381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162381 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.646 local terms energy: -91.881227 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -143.823889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.823889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.823889 (E_RNA) where: Base-Base interactions energy: -64.285 where: short stacking energy: -45.791 Base-Backbone interact. energy: 0.450 local terms energy: -79.988891 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.753 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.144258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.144258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.144258 (E_RNA) where: Base-Base interactions energy: -44.782 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.395 local terms energy: -73.966723 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -94.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.747219 (E_RNA) where: Base-Base interactions energy: -22.058 where: short stacking energy: -22.058 Base-Backbone interact. energy: -1.618 local terms energy: -71.071422 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -396.232245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.232245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.232245 (E_RNA) where: Base-Base interactions energy: -270.465 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.001 local terms energy: -125.765984 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -386.375084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375084 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.031 local terms energy: -125.385988 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -20.371 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -377.160770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.160770 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.103 local terms energy: -110.824192 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.450 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -370.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.042996 (E_RNA) where: Base-Base interactions energy: -251.592 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.104 local terms energy: -118.347279 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -319.288781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.288781 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.852 local terms energy: -90.527343 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -335.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.616886 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.011 local terms energy: -108.558385 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -236.471656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471656 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.256 local terms energy: -83.890553 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.473 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -136.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.800468 (E_RNA) where: Base-Base interactions energy: -54.819 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.267 local terms energy: -81.714447 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -120.379966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.379966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.379966 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.305 local terms energy: -73.915586 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -102.627335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.627335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.627335 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -37.641 Base-Backbone interact. energy: -0.371 local terms energy: -59.515780 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -388.590407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590407 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.250 local terms energy: -124.016904 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -379.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.261815 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.007 local terms energy: -120.157072 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -375.441012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.441012 (E_RNA) where: Base-Base interactions energy: -257.908 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.001 local terms energy: -117.531743 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -371.734954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.734954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734954 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -110.468 Base-Backbone interact. energy: 0.429 local terms energy: -126.166601 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -314.578976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.578976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578976 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -85.469 Base-Backbone interact. energy: 1.740 local terms energy: -93.299580 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -23.052 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -323.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926523 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.087 local terms energy: -99.275723 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -242.755469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.755469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.755469 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -73.164 Base-Backbone interact. energy: -0.033 local terms energy: -71.906549 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -119.147241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.147241 (E_RNA) where: Base-Base interactions energy: -51.738 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.232 local terms energy: -67.176401 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.803 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -128.514873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.514873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.514873 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -51.303 Base-Backbone interact. energy: 4.506 local terms energy: -64.694882 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -111.558278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558278 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -34.471 Base-Backbone interact. energy: -0.041 local terms energy: -75.432676 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -386.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944858 (E_RNA) where: Base-Base interactions energy: -266.845 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.518 local terms energy: -119.582068 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -383.137784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.137784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.137784 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.075 local terms energy: -119.361378 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -377.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643329 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.373 local terms energy: -115.145984 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -323.364684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.364684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.364684 (E_RNA) where: Base-Base interactions energy: -226.507 where: short stacking energy: -83.667 Base-Backbone interact. energy: 0.329 local terms energy: -97.185760 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -354.563184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.563184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563184 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.291 local terms energy: -120.329629 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -335.583788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.583788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.583788 (E_RNA) where: Base-Base interactions energy: -236.242 where: short stacking energy: -101.899 Base-Backbone interact. energy: -0.004 local terms energy: -99.337891 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -258.042179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.042179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.042179 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.168 local terms energy: -91.773524 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -20.991 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -127.475068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.475068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.475068 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -37.931 Base-Backbone interact. energy: 0.187 local terms energy: -81.188373 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -108.177628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177628 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -24.684 Base-Backbone interact. energy: 0.725 local terms energy: -65.873153 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: 4.461 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -101.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293408 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -36.438 Base-Backbone interact. energy: 0.424 local terms energy: -63.373949 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: 3.495 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -396.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.081906 (E_RNA) where: Base-Base interactions energy: -265.262 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.283 local terms energy: -130.537211 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -386.428839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.428839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.428839 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.755 local terms energy: -126.444070 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -343.256206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256206 (E_RNA) where: Base-Base interactions energy: -229.076 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.957 local terms energy: -113.223688 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -365.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858288 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -109.529 Base-Backbone interact. energy: 2.079 local terms energy: -110.256959 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -355.287908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.287908 (E_RNA) where: Base-Base interactions energy: -241.065 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.005 local terms energy: -114.218212 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -317.141814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.141814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.141814 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.167 local terms energy: -103.302275 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -233.919693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.919693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.919693 (E_RNA) where: Base-Base interactions energy: -135.140 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.391 local terms energy: -98.388953 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -121.927548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.927548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.927548 (E_RNA) where: Base-Base interactions energy: -49.868 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.136 local terms energy: -71.923707 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -117.689647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.689647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.689647 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.287 local terms energy: -65.720770 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -5.871 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -107.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600814 (E_RNA) where: Base-Base interactions energy: -36.188 where: short stacking energy: -35.107 Base-Backbone interact. energy: -0.633 local terms energy: -70.780181 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -390.966055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966055 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.001 local terms energy: -129.390795 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -37.013 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -389.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.958456 (E_RNA) where: Base-Base interactions energy: -265.559 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.620 local terms energy: -123.779022 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -337.476670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.476670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.476670 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.399 local terms energy: -107.842106 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -380.476233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476233 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.015 local terms energy: -128.803327 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -352.632747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.632747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.632747 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.029 local terms energy: -107.298751 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.232 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -312.639991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.639991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.639991 (E_RNA) where: Base-Base interactions energy: -209.588 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.493 local terms energy: -102.558628 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -171.064696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.064696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.064696 (E_RNA) where: Base-Base interactions energy: -90.545 where: short stacking energy: -40.112 Base-Backbone interact. energy: -2.437 local terms energy: -78.082574 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.810 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -121.426989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.426989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.426989 (E_RNA) where: Base-Base interactions energy: -51.093 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.192 local terms energy: -70.142587 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.107 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -113.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.945771 (E_RNA) where: Base-Base interactions energy: -43.054 where: short stacking energy: -38.517 Base-Backbone interact. energy: 1.293 local terms energy: -72.185048 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.902 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -105.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937785 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -23.523 Base-Backbone interact. energy: -0.351 local terms energy: -72.302882 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -10.172 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -397.768312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768312 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.264 local terms energy: -132.944097 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.781 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -399.253169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.253169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253169 (E_RNA) where: Base-Base interactions energy: -267.206 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.599 local terms energy: -131.447639 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -367.296607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.296607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.296607 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -112.983 Base-Backbone interact. energy: -1.879 local terms energy: -117.867221 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -324.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.222109 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.222 local terms energy: -99.292629 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -321.931373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.931373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.931373 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.172 local terms energy: -115.321641 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -355.310151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.310151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.310151 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -108.745 Base-Backbone interact. energy: -1.340 local terms energy: -113.538347 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -218.348408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.348408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.348408 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -65.647 Base-Backbone interact. energy: 0.754 local terms energy: -82.809392 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -130.663251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.663251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.663251 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -33.755 Base-Backbone interact. energy: -1.139 local terms energy: -79.858842 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -117.439552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.439552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.439552 (E_RNA) where: Base-Base interactions energy: -49.818 where: short stacking energy: -48.664 Base-Backbone interact. energy: 2.885 local terms energy: -70.505625 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -5.068 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: 150 Temperature: 1.350000 Total energy: -110.096320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.096320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.096320 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.343 local terms energy: -66.924534 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -1.911 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: 151 Temperature: 0.900000 Total energy: -394.127032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127032 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.201 local terms energy: -129.955148 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -387.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.098258 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.094 local terms energy: -125.739717 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -363.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.076052 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.003 local terms energy: -114.088821 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -328.825717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.825717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.825717 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.839 local terms energy: -111.616651 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -319.610261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.610261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.610261 (E_RNA) where: Base-Base interactions energy: -228.073 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.254 local terms energy: -91.283450 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -350.901079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.901079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.901079 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.132 local terms energy: -119.412065 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -261.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.016979 (E_RNA) where: Base-Base interactions energy: -181.382 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.362 local terms energy: -79.272975 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -7.855 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -124.037929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037929 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -43.209 Base-Backbone interact. energy: 2.761 local terms energy: -79.792664 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -96.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.856131 (E_RNA) where: Base-Base interactions energy: -38.565 where: short stacking energy: -27.210 Base-Backbone interact. energy: -0.379 local terms energy: -57.912487 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -125.201641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.201641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.201641 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -46.195 Base-Backbone interact. energy: 1.545 local terms energy: -64.769647 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -395.106810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.106810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.106810 (E_RNA) where: Base-Base interactions energy: -261.926 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.349 local terms energy: -132.831937 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -39.268 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -377.883273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.883273 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.046 local terms energy: -114.935394 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -342.225230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.225230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.225230 (E_RNA) where: Base-Base interactions energy: -233.684 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.472 local terms energy: -108.068880 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -352.331527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331527 (E_RNA) where: Base-Base interactions energy: -240.433 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.013 local terms energy: -111.884993 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -331.584917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.584917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.584917 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.701 local terms energy: -103.198151 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -313.805560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.805560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.805560 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.275 local terms energy: -88.148710 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -265.622357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.622357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.622357 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -72.109 Base-Backbone interact. energy: -1.263 local terms energy: -88.881227 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -119.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.549934 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.829 local terms energy: -80.408101 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.826 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -117.541042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.541042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.541042 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -28.415 Base-Backbone interact. energy: 1.805 local terms energy: -77.749861 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -103.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044418 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -22.058 Base-Backbone interact. energy: 0.453 local terms energy: -70.158184 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -393.212921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.212921 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.246 local terms energy: -129.456112 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.803 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -357.552922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.552922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.552922 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -97.206 Base-Backbone interact. energy: -1.242 local terms energy: -103.118856 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.595 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -380.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501921 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.000 local terms energy: -118.480593 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.837 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: 153 Temperature: 1.050000 Total energy: -372.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.156057 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.205 local terms energy: -121.482224 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -21.487 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -342.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.924957 (E_RNA) where: Base-Base interactions energy: -230.705 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.291 local terms energy: -111.928805 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -323.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.934300 (E_RNA) where: Base-Base interactions energy: -233.691 where: short stacking energy: -84.550 Base-Backbone interact. energy: 0.332 local terms energy: -90.575357 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -304.965096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.965096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.965096 (E_RNA) where: Base-Base interactions energy: -201.569 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.190 local terms energy: -103.206487 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -20.168 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -124.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524146 (E_RNA) where: Base-Base interactions energy: -55.279 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.048 local terms energy: -69.196923 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -118.522168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.522168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.522168 (E_RNA) where: Base-Base interactions energy: -40.156 where: short stacking energy: -34.948 Base-Backbone interact. energy: 0.584 local terms energy: -78.950576 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -111.732078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732078 (E_RNA) where: Base-Base interactions energy: -51.462 where: short stacking energy: -42.215 Base-Backbone interact. energy: 1.724 local terms energy: -61.994347 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -393.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598148 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -124.733 Base-Backbone interact. energy: -2.504 local terms energy: -126.853286 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -345.044726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.044726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044726 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -98.039 Base-Backbone interact. energy: -0.475 local terms energy: -108.492365 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -25.560 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -375.797717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.797717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.797717 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.137 local terms energy: -117.623415 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -12.528 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -362.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.413063 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.008 local terms energy: -115.478047 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -332.704592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.704592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.704592 (E_RNA) where: Base-Base interactions energy: -233.075 where: short stacking energy: -99.459 Base-Backbone interact. energy: 0.134 local terms energy: -99.763726 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.602 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -288.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.653546 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.337 local terms energy: -87.196693 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -313.810384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.810384 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -84.973 Base-Backbone interact. energy: -0.597 local terms energy: -103.766187 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -28.311 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -114.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.198835 (E_RNA) where: Base-Base interactions energy: -37.232 where: short stacking energy: -30.013 Base-Backbone interact. energy: -0.175 local terms energy: -76.791745 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -0.151 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -124.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.490533 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -46.741 Base-Backbone interact. energy: 1.200 local terms energy: -74.795964 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -104.664448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.664448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.664448 (E_RNA) where: Base-Base interactions energy: -45.789 where: short stacking energy: -27.011 Base-Backbone interact. energy: 0.619 local terms energy: -59.494546 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -10.441 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -391.752274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.752274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.752274 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.062 local terms energy: -119.971746 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -378.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.377121 (E_RNA) where: Base-Base interactions energy: -264.462 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.874 local terms energy: -113.041163 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.960 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -358.143814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143814 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.615 local terms energy: -110.942530 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -27.258 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -370.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608902 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.101 local terms energy: -115.860375 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -331.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.149288 (E_RNA) where: Base-Base interactions energy: -210.729 where: short stacking energy: -99.377 Base-Backbone interact. energy: -1.244 local terms energy: -119.176985 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -322.784766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.784766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.784766 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -97.936 Base-Backbone interact. energy: 1.519 local terms energy: -98.577878 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -299.707118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707118 (E_RNA) where: Base-Base interactions energy: -195.519 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.524 local terms energy: -103.663598 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -116.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.597169 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -37.540 Base-Backbone interact. energy: 2.274 local terms energy: -76.368123 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -121.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.096864 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.286 local terms energy: -72.619925 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.762 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -105.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.840680 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -32.227 Base-Backbone interact. energy: -1.169 local terms energy: -61.330104 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: 1.382 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -389.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.743831 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.001 local terms energy: -123.562675 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -389.059536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.059536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.059536 (E_RNA) where: Base-Base interactions energy: -271.323 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.452 local terms energy: -117.284524 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -353.047340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.047340 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.103 local terms energy: -102.879227 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -364.268105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.268105 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.539 local terms energy: -114.384795 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.690 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: 156 Temperature: 1.100000 Total energy: -310.338978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.338978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.338978 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -86.200 Base-Backbone interact. energy: -0.783 local terms energy: -98.102230 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -316.658615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.658615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658615 (E_RNA) where: Base-Base interactions energy: -209.068 where: short stacking energy: -92.258 Base-Backbone interact. energy: -0.798 local terms energy: -106.793167 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -25.279 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -305.663633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.663633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.663633 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.410 local terms energy: -95.005385 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -27.904 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -129.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.788789 (E_RNA) where: Base-Base interactions energy: -51.079 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.287 local terms energy: -78.422408 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -122.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.620372 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -41.916 Base-Backbone interact. energy: 1.138 local terms energy: -78.225050 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -108.977531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.977531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.977531 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.841 local terms energy: -70.720949 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -390.939725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939725 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.050 local terms energy: -125.759751 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.196 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -374.175598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.175598 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.790 local terms energy: -118.661011 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -377.080978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.080978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.080978 (E_RNA) where: Base-Base interactions energy: -257.277 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.218 local terms energy: -119.586393 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -370.502875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.502875 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.002 local terms energy: -116.868791 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.059 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -316.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.245699 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.049 local terms energy: -108.813139 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -343.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.664732 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.105 local terms energy: -108.574172 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -311.643664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643664 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -86.194 Base-Backbone interact. energy: 1.152 local terms energy: -100.127580 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -27.327 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -124.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.448876 (E_RNA) where: Base-Base interactions energy: -59.238 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.752 local terms energy: -64.458018 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -125.305756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.305756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.305756 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.260 local terms energy: -71.807927 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -106.170455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.170455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.170455 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -29.984 Base-Backbone interact. energy: -0.197 local terms energy: -73.635474 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: 0.620 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -377.545816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.545816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545816 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.240 local terms energy: -125.366705 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -395.811979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.811979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811979 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.085 local terms energy: -136.559389 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -374.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.311663 (E_RNA) where: Base-Base interactions energy: -244.815 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.085 local terms energy: -129.411270 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.248487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.248487 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.035 local terms energy: -119.899494 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -366.234053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.234053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234053 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.017 local terms energy: -119.069556 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -32.941 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -305.587715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.587715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.587715 (E_RNA) where: Base-Base interactions energy: -210.912 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.157 local terms energy: -94.518368 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -321.983622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983622 (E_RNA) where: Base-Base interactions energy: -215.572 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.021 local terms energy: -106.391359 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -28.483 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -116.856396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.856396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.856396 (E_RNA) where: Base-Base interactions energy: -50.739 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.749 local terms energy: -65.368318 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -114.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.460970 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.424 local terms energy: -75.347966 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -133.979072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.979072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.979072 (E_RNA) where: Base-Base interactions energy: -54.830 where: short stacking energy: -45.104 Base-Backbone interact. energy: -1.193 local terms energy: -77.956022 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -11.561 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -378.439348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.439348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439348 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.245 local terms energy: -117.765489 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -385.747223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747223 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.006 local terms energy: -123.410685 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.058 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -377.917043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.917043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917043 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -119.271 Base-Backbone interact. energy: 0.370 local terms energy: -114.130539 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -368.497596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497596 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -112.591 Base-Backbone interact. energy: 1.924 local terms energy: -115.389500 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -366.820714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.820714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.820714 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -110.091 Base-Backbone interact. energy: -1.195 local terms energy: -115.667346 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -331.592442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.592442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.592442 (E_RNA) where: Base-Base interactions energy: -224.617 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.186 local terms energy: -106.788668 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -266.395486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.395486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.395486 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.901 local terms energy: -83.720422 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -108.634792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.634792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.634792 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -34.460 Base-Backbone interact. energy: 0.258 local terms energy: -67.599536 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -109.839732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.839732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.839732 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.007 local terms energy: -70.321130 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -129.517642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.517642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.517642 (E_RNA) where: Base-Base interactions energy: -66.200 where: short stacking energy: -32.704 Base-Backbone interact. energy: -0.083 local terms energy: -63.234843 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -2.584 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -372.533759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.533759 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -106.586 Base-Backbone interact. energy: -0.285 local terms energy: -118.560538 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -385.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.677868 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.417 local terms energy: -118.462786 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -381.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355419 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.412 local terms energy: -127.732660 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.690 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -371.202384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202384 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.363 local terms energy: -112.818407 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -35.970 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -369.170958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.170958 (E_RNA) where: Base-Base interactions energy: -255.379 where: short stacking energy: -112.935 Base-Backbone interact. energy: -1.383 local terms energy: -112.408687 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.903 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -321.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273016 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.166 local terms energy: -101.806671 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -29.461 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -287.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.037373 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.145 local terms energy: -91.174164 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -134.791133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.791133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.791133 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.940 local terms energy: -83.356809 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -153.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.753683 (E_RNA) where: Base-Base interactions energy: -80.835 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.835 local terms energy: -74.753847 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -4.553 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -104.402847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.402847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.402847 (E_RNA) where: Base-Base interactions energy: -39.976 where: short stacking energy: -39.928 Base-Backbone interact. energy: 0.918 local terms energy: -65.344910 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -7.750 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -369.360930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360930 (E_RNA) where: Base-Base interactions energy: -251.885 where: short stacking energy: -104.026 Base-Backbone interact. energy: 1.016 local terms energy: -118.491197 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -387.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281981 (E_RNA) where: Base-Base interactions energy: -260.464 where: short stacking energy: -124.393 Base-Backbone interact. energy: -0.001 local terms energy: -126.816955 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.738 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -383.002541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.002541 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.006 local terms energy: -121.905101 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.793 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -362.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.229669 (E_RNA) where: Base-Base interactions energy: -243.324 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.586 local terms energy: -118.319490 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -364.229086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.229086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.229086 (E_RNA) where: Base-Base interactions energy: -247.153 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.001 local terms energy: -117.074453 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -332.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.034399 (E_RNA) where: Base-Base interactions energy: -232.442 where: short stacking energy: -100.806 Base-Backbone interact. energy: 5.938 local terms energy: -105.530205 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -32.066 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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -305.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.034019 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -80.149 Base-Backbone interact. energy: 0.020 local terms energy: -100.711428 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -125.357395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.357395 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.119 local terms energy: -76.310783 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -119.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.959411 (E_RNA) where: Base-Base interactions energy: -46.484 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.051 local terms energy: -73.424139 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -101.488389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.488389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.488389 (E_RNA) where: Base-Base interactions energy: -30.398 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.317 local terms energy: -70.772789 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.909 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -403.433358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.433358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433358 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.305 local terms energy: -132.630101 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.253 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -370.742773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.742773 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -102.740 Base-Backbone interact. energy: 0.647 local terms energy: -115.664219 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -386.558169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.558169 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -123.487 Base-Backbone interact. energy: -0.295 local terms energy: -118.145882 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.879 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -378.852690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.852690 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.119 local terms energy: -121.119527 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.386 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -335.400298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400298 (E_RNA) where: Base-Base interactions energy: -229.961 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.135 local terms energy: -105.304221 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -330.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.242619 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.160 local terms energy: -110.213651 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -30.859 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -314.223119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223119 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -87.473 Base-Backbone interact. energy: 2.429 local terms energy: -98.304375 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -137.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.996794 (E_RNA) where: Base-Base interactions energy: -55.895 where: short stacking energy: -54.655 Base-Backbone interact. energy: 1.597 local terms energy: -83.698169 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -8.101 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -125.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.636664 (E_RNA) where: Base-Base interactions energy: -62.739 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.662 local terms energy: -62.235169 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -9.731 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -107.305532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.305532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.305532 (E_RNA) where: Base-Base interactions energy: -41.310 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.917 local terms energy: -65.078021 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -394.592132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.592132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.592132 (E_RNA) where: Base-Base interactions energy: -274.171 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.327 local terms energy: -120.093264 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -382.285916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.285916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.285916 (E_RNA) where: Base-Base interactions energy: -248.738 where: short stacking energy: -111.173 Base-Backbone interact. energy: -2.348 local terms energy: -131.200220 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -39.876 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -354.879577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.879577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.879577 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.550 local terms energy: -109.522338 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -363.981661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.981661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981661 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.758 local terms energy: -108.570278 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -333.655339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.655339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.655339 (E_RNA) where: Base-Base interactions energy: -238.347 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.064 local terms energy: -95.244548 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -320.846218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846218 (E_RNA) where: Base-Base interactions energy: -217.263 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.999 local terms energy: -102.584156 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -357.824393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824393 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -113.230 Base-Backbone interact. energy: 1.049 local terms energy: -111.823490 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.182 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -136.080174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.080174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.080174 (E_RNA) where: Base-Base interactions energy: -50.125 where: short stacking energy: -35.196 Base-Backbone interact. energy: -2.380 local terms energy: -83.575289 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -109.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.693498 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.256 local terms energy: -72.047627 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -111.297899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297899 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.436 local terms energy: -66.624539 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.819 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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -389.697718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.697718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697718 (E_RNA) where: Base-Base interactions energy: -267.399 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.002 local terms energy: -122.296724 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -389.269745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269745 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.575 local terms energy: -118.674905 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -376.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.818456 (E_RNA) where: Base-Base interactions energy: -258.901 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.008 local terms energy: -117.909410 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -345.266558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266558 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.584 local terms energy: -104.045327 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -322.598955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.598955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.598955 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -88.124 Base-Backbone interact. energy: -0.115 local terms energy: -96.687386 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -22.885 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: 164 Temperature: 1.150000 Total energy: -312.741328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.741328 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.032 local terms energy: -100.164726 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -24.938 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -348.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.248328 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.659 local terms energy: -100.727443 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -127.507474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.507474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.507474 (E_RNA) where: Base-Base interactions energy: -55.094 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.086 local terms energy: -72.327392 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -118.222231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.222231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.222231 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -34.603 Base-Backbone interact. energy: 0.041 local terms energy: -78.448701 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -113.481602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.481602 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -43.195 Base-Backbone interact. energy: 1.681 local terms energy: -66.374288 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -399.444700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.444700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.444700 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.476 local terms energy: -125.904968 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -394.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.248085 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.414 local terms energy: -127.609569 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -374.247243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.247243 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.009 local terms energy: -111.329527 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.836 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -352.662643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.662643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.662643 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.110 local terms energy: -115.023751 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -313.745276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.745276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.745276 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -99.547 Base-Backbone interact. energy: -1.175 local terms energy: -99.608104 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -363.579396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.579396 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.420 local terms energy: -119.872894 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -299.608630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.608630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.608630 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.095 local terms energy: -87.081995 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -115.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.346509 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.335 local terms energy: -68.161114 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.906 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -112.719771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.719771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.719771 (E_RNA) where: Base-Base interactions energy: -47.743 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.583 local terms energy: -64.394592 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -113.418098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.418098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.418098 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -28.063 Base-Backbone interact. energy: 0.008 local terms energy: -68.442224 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.051 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -392.007925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007925 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -118.703 Base-Backbone interact. energy: 0.308 local terms energy: -136.200026 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -393.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.536255 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -116.175 Base-Backbone interact. energy: -1.054 local terms energy: -120.577919 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.889 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -345.675937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.675937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.675937 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.012 local terms energy: -102.594624 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -374.753887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.753887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.753887 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.440 local terms energy: -121.416811 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -355.649760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.649760 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.057 local terms energy: -110.383881 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -317.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696795 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.314 local terms energy: -100.606503 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -22.656 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -274.299361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299361 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -76.886 Base-Backbone interact. energy: 4.718 local terms energy: -97.701043 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -15.536 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -114.198050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.198050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.198050 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.548 local terms energy: -68.717830 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -0.636 tors. eta vs tors. theta energy: -4.195 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -115.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.516953 (E_RNA) where: Base-Base interactions energy: -50.103 where: short stacking energy: -21.828 Base-Backbone interact. energy: 1.027 local terms energy: -66.440929 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -104.504765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.504765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.504765 (E_RNA) where: Base-Base interactions energy: -27.290 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.683 local terms energy: -76.531323 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -3.703 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -391.589300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589300 (E_RNA) where: Base-Base interactions energy: -268.833 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.002 local terms energy: -122.754287 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -376.571496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.571496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571496 (E_RNA) where: Base-Base interactions energy: -252.507 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.101 local terms energy: -123.963319 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.802 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -353.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.781559 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -103.702 Base-Backbone interact. energy: 0.520 local terms energy: -115.677811 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -374.509544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.509544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.509544 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -111.386 Base-Backbone interact. energy: 0.923 local terms energy: -122.026211 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -359.142241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.142241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.142241 (E_RNA) where: Base-Base interactions energy: -244.720 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.029 local terms energy: -114.393333 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -330.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211801 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -90.362 Base-Backbone interact. energy: -1.465 local terms energy: -95.463786 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -275.116063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116063 (E_RNA) where: Base-Base interactions energy: -184.657 where: short stacking energy: -77.213 Base-Backbone interact. energy: -1.479 local terms energy: -88.979448 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -127.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.172764 (E_RNA) where: Base-Base interactions energy: -44.669 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.016 local terms energy: -82.487989 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -11.995 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: 167 Temperature: 1.300000 Total energy: -120.100686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.100686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.100686 (E_RNA) where: Base-Base interactions energy: -33.042 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.216 local terms energy: -86.843265 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -108.964182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.964182 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -34.084 Base-Backbone interact. energy: 0.596 local terms energy: -66.349706 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -397.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.411264 (E_RNA) where: Base-Base interactions energy: -271.063 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.069 local terms energy: -126.278741 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -39.166 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -379.432481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.432481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.432481 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.003 local terms energy: -114.643990 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.742 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -376.606887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.606887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.606887 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.006 local terms energy: -114.003266 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -335.050733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.050733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.050733 (E_RNA) where: Base-Base interactions energy: -225.190 where: short stacking energy: -97.823 Base-Backbone interact. energy: 0.405 local terms energy: -110.266146 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -339.384461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.384461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.384461 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.112 local terms energy: -106.248656 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -310.825182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.825182 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -85.937 Base-Backbone interact. energy: 0.992 local terms energy: -88.815944 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -265.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.911700 (E_RNA) where: Base-Base interactions energy: -172.379 where: short stacking energy: -78.317 Base-Backbone interact. energy: -1.322 local terms energy: -92.210737 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -18.726 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -124.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.359342 (E_RNA) where: Base-Base interactions energy: -56.223 where: short stacking energy: -45.080 Base-Backbone interact. energy: -1.300 local terms energy: -66.836658 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -125.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.553924 (E_RNA) where: Base-Base interactions energy: -49.884 where: short stacking energy: -49.857 Base-Backbone interact. energy: 0.826 local terms energy: -76.495185 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -8.777 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: 168 Temperature: 1.350000 Total energy: -123.682082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.682082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.682082 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.880 local terms energy: -66.042745 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -394.521264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521264 (E_RNA) where: Base-Base interactions energy: -269.429 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.637 local terms energy: -124.455424 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.908 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: 169 Temperature: 0.950000 Total energy: -382.593886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.593886 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -117.641 Base-Backbone interact. energy: -0.001 local terms energy: -124.535572 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.715739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715739 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.534 local terms energy: -119.936436 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -36.474 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -345.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179299 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.039 local terms energy: -111.529355 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -323.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094099 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.464 local terms energy: -101.325426 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -330.605246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.605246 (E_RNA) where: Base-Base interactions energy: -225.199 where: short stacking energy: -97.602 Base-Backbone interact. energy: -0.630 local terms energy: -104.776406 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -279.163101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.163101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.163101 (E_RNA) where: Base-Base interactions energy: -187.810 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.863 local terms energy: -90.489421 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -22.211 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: 169 Temperature: 1.250000 Total energy: -116.342859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.342859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342859 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.371 local terms energy: -69.644122 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -3.367 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -106.604295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604295 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.358 local terms energy: -69.032424 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -2.499 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -120.192188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.192188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.192188 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.464 local terms energy: -59.439008 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -398.690191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.690191 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.102 local terms energy: -131.146863 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -386.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547592 (E_RNA) where: Base-Base interactions energy: -264.595 where: short stacking energy: -120.764 Base-Backbone interact. energy: -0.334 local terms energy: -121.618634 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -381.501395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501395 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.159 local terms energy: -123.490817 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -379.126733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126733 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.177 local terms energy: -123.473512 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.099 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: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -327.350550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.350550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350550 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -95.878 Base-Backbone interact. energy: 0.420 local terms energy: -108.233134 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.254 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: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -311.862956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862956 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -94.827 Base-Backbone interact. energy: -1.152 local terms energy: -97.602902 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -294.586814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.586814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.586814 (E_RNA) where: Base-Base interactions energy: -199.743 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.053 local terms energy: -94.790921 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -14.776 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -126.122169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.122169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.122169 (E_RNA) where: Base-Base interactions energy: -38.428 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.205 local terms energy: -87.489752 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -116.050417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.050417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050417 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.235 local terms energy: -76.705122 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.174 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -112.163022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.163022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.163022 (E_RNA) where: Base-Base interactions energy: -44.652 where: short stacking energy: -36.700 Base-Backbone interact. energy: -1.052 local terms energy: -66.459440 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -388.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245607 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -114.575 Base-Backbone interact. energy: -2.574 local terms energy: -127.365637 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -381.545464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.545464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545464 (E_RNA) where: Base-Base interactions energy: -258.470 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.609 local terms energy: -122.467103 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -380.389267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.389267 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.855 local terms energy: -117.987662 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -364.658217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.658217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658217 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -113.575 Base-Backbone interact. energy: 0.709 local terms energy: -120.756796 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.431 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -322.812921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.812921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.812921 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -91.117 Base-Backbone interact. energy: 1.116 local terms energy: -98.042183 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -24.854 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -300.644930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.644930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.644930 (E_RNA) where: Base-Base interactions energy: -201.268 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.857 local terms energy: -98.519607 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -315.861943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.861943 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -91.931 Base-Backbone interact. energy: -1.288 local terms energy: -90.370241 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -27.627 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -124.271678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271678 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -38.719 Base-Backbone interact. energy: 2.497 local terms energy: -85.797871 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -8.512 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -111.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.269051 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.065 local terms energy: -74.071815 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -130.498771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.498771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.498771 (E_RNA) where: Base-Base interactions energy: -54.151 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.367 local terms energy: -75.980366 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: 4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -385.747055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747055 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.194 local terms energy: -128.802035 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -383.218477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.218477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.218477 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.862 local terms energy: -121.019772 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.976 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -376.252224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252224 (E_RNA) where: Base-Base interactions energy: -261.985 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.079 local terms energy: -114.187871 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -389.073831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073831 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.097 local terms energy: -125.252291 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -305.797723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.797723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.797723 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.102 local terms energy: -107.107278 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -320.120233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.120233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120233 (E_RNA) where: Base-Base interactions energy: -221.184 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.141 local terms energy: -98.795318 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -25.081 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -284.324870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.324870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.324870 (E_RNA) where: Base-Base interactions energy: -190.354 where: short stacking energy: -72.297 Base-Backbone interact. energy: -0.107 local terms energy: -93.864696 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -120.478785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.478785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.478785 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -35.651 Base-Backbone interact. energy: 1.775 local terms energy: -75.851328 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -133.554220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.554220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.554220 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.152 local terms energy: -85.327534 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -8.746 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.708336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.708336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.708336 (E_RNA) where: Base-Base interactions energy: -48.469 where: short stacking energy: -41.486 Base-Backbone interact. energy: 2.471 local terms energy: -64.710449 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -385.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539991 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.039 local terms energy: -122.294959 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.566 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -385.905900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.905900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905900 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.209 local terms energy: -124.877974 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -377.660022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.660022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.660022 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.339 local terms energy: -120.680451 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -372.790657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790657 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.437 local terms energy: -116.823842 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -319.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.243858 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.450 local terms energy: -104.434133 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -315.378867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.378867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.378867 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.493 local terms energy: -87.052447 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -23.875 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -320.788712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.788712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.788712 (E_RNA) where: Base-Base interactions energy: -223.469 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.032 local terms energy: -97.287322 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -21.904 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -113.876474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876474 (E_RNA) where: Base-Base interactions energy: -36.596 where: short stacking energy: -33.598 Base-Backbone interact. energy: 0.196 local terms energy: -77.476302 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -106.067689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.067689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.067689 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -21.323 Base-Backbone interact. energy: -0.310 local terms energy: -77.354102 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -113.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858084 (E_RNA) where: Base-Base interactions energy: -39.562 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.185 local terms energy: -74.110910 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -400.086000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.086000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.086000 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -120.931 Base-Backbone interact. energy: -0.699 local terms energy: -132.174578 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.222 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -386.773631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.773631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.773631 (E_RNA) where: Base-Base interactions energy: -264.692 where: short stacking energy: -124.910 Base-Backbone interact. energy: -1.056 local terms energy: -121.025151 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.709 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -379.823433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823433 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.224 local terms energy: -118.884466 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -370.044800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.044800 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.074 local terms energy: -117.159177 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -32.433 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -328.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.138206 (E_RNA) where: Base-Base interactions energy: -218.527 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.121 local terms energy: -109.490270 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -297.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.423030 (E_RNA) where: Base-Base interactions energy: -204.126 where: short stacking energy: -90.994 Base-Backbone interact. energy: -1.276 local terms energy: -92.021284 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -309.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451900 (E_RNA) where: Base-Base interactions energy: -212.524 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.120 local terms energy: -96.808274 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -114.817423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.817423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817423 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -34.739 Base-Backbone interact. energy: -0.400 local terms energy: -64.044668 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: 0.590 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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -108.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.692369 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -32.044 Base-Backbone interact. energy: 1.902 local terms energy: -75.037220 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: 4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -106.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.112954 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -19.416 Base-Backbone interact. energy: 0.398 local terms energy: -74.645087 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -390.240535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240535 (E_RNA) where: Base-Base interactions energy: -257.740 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.633 local terms energy: -131.867437 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -21.308 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -381.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.325416 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.260 local terms energy: -120.144260 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.230 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -371.066499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066499 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.006 local terms energy: -118.931322 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -367.536859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536859 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -114.644 Base-Backbone interact. energy: -0.163 local terms energy: -115.864349 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -340.062786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.062786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.062786 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.740 local terms energy: -108.474273 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -318.526461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.526461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.526461 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -95.211 Base-Backbone interact. energy: -1.086 local terms energy: -109.017358 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -298.669247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.669247 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.572 local terms energy: -93.619196 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -128.068873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.068873 (E_RNA) where: Base-Base interactions energy: -57.602 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.565 local terms energy: -69.901988 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -122.544908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.544908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.544908 (E_RNA) where: Base-Base interactions energy: -44.940 where: short stacking energy: -33.861 Base-Backbone interact. energy: 0.253 local terms energy: -77.857651 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -107.955523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.955523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.955523 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -41.718 Base-Backbone interact. energy: -0.111 local terms energy: -66.126694 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -389.591897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591897 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.352 local terms energy: -124.126600 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -380.801005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.801005 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.002 local terms energy: -128.003777 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -21.625 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -380.274454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.274454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.274454 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.124 local terms energy: -123.275468 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -372.911405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.911405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911405 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.005 local terms energy: -117.111647 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -338.973957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973957 (E_RNA) where: Base-Base interactions energy: -232.734 where: short stacking energy: -94.441 Base-Backbone interact. energy: 0.091 local terms energy: -106.330212 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -309.167720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.167720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.167720 (E_RNA) where: Base-Base interactions energy: -217.261 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.299 local terms energy: -91.607178 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -12.039 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -304.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787118 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -86.119 Base-Backbone interact. energy: -0.344 local terms energy: -98.760015 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -11.964 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -133.020643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.020643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.020643 (E_RNA) where: Base-Base interactions energy: -63.631 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.230 local terms energy: -69.160118 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -6.628 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -107.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183690 (E_RNA) where: Base-Base interactions energy: -35.435 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.112 local terms energy: -71.637199 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 3.584 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -107.967785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.967785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.967785 (E_RNA) where: Base-Base interactions energy: -33.317 where: short stacking energy: -34.017 Base-Backbone interact. energy: 0.610 local terms energy: -75.260999 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -400.563238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.563238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.563238 (E_RNA) where: Base-Base interactions energy: -273.521 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.047 local terms energy: -126.994889 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -388.563528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.563528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.563528 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.105 local terms energy: -125.408919 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -391.468458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.468458 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.111 local terms energy: -122.392267 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -385.932092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.932092 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.571 local terms energy: -118.131160 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -339.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.231708 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -92.121 Base-Backbone interact. energy: 0.056 local terms energy: -97.663879 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -23.702 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -319.879071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879071 (E_RNA) where: Base-Base interactions energy: -213.359 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.777 local terms energy: -105.742873 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -23.224 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -293.390451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.390451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.390451 (E_RNA) where: Base-Base interactions energy: -186.074 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.085 local terms energy: -107.231199 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -119.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.789376 (E_RNA) where: Base-Base interactions energy: -51.445 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.272 local terms energy: -68.071854 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -115.997072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.997072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.997072 (E_RNA) where: Base-Base interactions energy: -44.518 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.366 local terms energy: -71.113378 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -98.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827960 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.111 local terms energy: -61.526547 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: 5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -400.361988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.361988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.361988 (E_RNA) where: Base-Base interactions energy: -276.441 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.487 local terms energy: -123.433235 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.751 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -385.916151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916151 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.000 local terms energy: -125.565621 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -374.615533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.615533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.615533 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -119.476 Base-Backbone interact. energy: -0.378 local terms energy: -121.170332 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.958 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -378.217124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.217124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217124 (E_RNA) where: Base-Base interactions energy: -259.281 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.722 local terms energy: -118.214488 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -330.700127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.700127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.700127 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.411 local terms energy: -98.213622 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -330.656049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656049 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.070 local terms energy: -116.088119 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -287.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.671584 (E_RNA) where: Base-Base interactions energy: -196.655 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.297 local terms energy: -90.720406 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -17.061 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -142.353475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.353475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.353475 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.082 local terms energy: -77.380892 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -16.220 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: 178 Temperature: 1.300000 Total energy: -134.405513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.405513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.405513 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -45.745 Base-Backbone interact. energy: 0.392 local terms energy: -78.835400 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -107.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.104835 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.635 local terms energy: -63.876833 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -0.355 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.899715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.899715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.899715 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.008 local terms energy: -124.341749 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -17.446 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -384.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733337 (E_RNA) where: Base-Base interactions energy: -254.769 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.170 local terms energy: -129.794719 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -383.834367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834367 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.611 local terms energy: -125.422912 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -349.770601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770601 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.476 local terms energy: -113.557066 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -362.360145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360145 (E_RNA) where: Base-Base interactions energy: -248.286 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.013 local terms energy: -114.061594 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.851 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -328.353143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.353143 (E_RNA) where: Base-Base interactions energy: -221.160 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.012 local terms energy: -107.181388 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -21.981 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -283.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.039515 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.374 local terms energy: -97.294958 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -20.553 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -133.234731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234731 (E_RNA) where: Base-Base interactions energy: -63.384 where: short stacking energy: -51.923 Base-Backbone interact. energy: 0.003 local terms energy: -69.853655 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -128.684662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.684662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.684662 (E_RNA) where: Base-Base interactions energy: -50.739 where: short stacking energy: -37.871 Base-Backbone interact. energy: 0.227 local terms energy: -78.173013 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -5.499 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -101.126499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.126499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.126499 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -33.643 Base-Backbone interact. energy: 1.219 local terms energy: -64.409225 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.063201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.063201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.063201 (E_RNA) where: Base-Base interactions energy: -270.368 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.243 local terms energy: -122.452022 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -385.110284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.110284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110284 (E_RNA) where: Base-Base interactions energy: -268.152 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.390 local terms energy: -116.567635 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -384.121856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121856 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.026 local terms energy: -118.966035 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -339.426308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426308 (E_RNA) where: Base-Base interactions energy: -230.035 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.323 local terms energy: -109.067856 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -357.553178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.553178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.553178 (E_RNA) where: Base-Base interactions energy: -243.634 where: short stacking energy: -104.326 Base-Backbone interact. energy: -0.978 local terms energy: -112.941121 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -325.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.711659 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.034 local terms energy: -99.642402 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -302.773350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773350 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.870 local terms energy: -99.341077 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -122.617542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.617542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617542 (E_RNA) where: Base-Base interactions energy: -56.852 where: short stacking energy: -28.696 Base-Backbone interact. energy: -1.590 local terms energy: -64.175966 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -115.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.714881 (E_RNA) where: Base-Base interactions energy: -49.140 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.413 local terms energy: -66.161345 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -5.269 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -116.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514878 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.198 local terms energy: -74.597693 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -395.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.862158 (E_RNA) where: Base-Base interactions energy: -276.386 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.297 local terms energy: -119.179004 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.594 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: 181 Temperature: 0.950000 Total energy: -385.730133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.730133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730133 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.477 local terms energy: -132.491292 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -378.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407164 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.296 local terms energy: -122.337892 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.940 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -368.991301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.991301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.991301 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -104.721 Base-Backbone interact. energy: -2.351 local terms energy: -119.400003 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.365 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -347.621416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.621416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621416 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -103.742 Base-Backbone interact. energy: -2.571 local terms energy: -103.313152 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -26.801 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -308.674690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.674690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674690 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.396 local terms energy: -107.450122 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -25.391 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -326.893977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893977 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.414 local terms energy: -104.429636 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -117.372764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.372764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.372764 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.676 local terms energy: -74.204837 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.895 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: 181 Temperature: 1.300000 Total energy: -108.889996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.889996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889996 (E_RNA) where: Base-Base interactions energy: -33.814 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.169 local terms energy: -74.907177 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.952 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -114.954724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.954724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.954724 (E_RNA) where: Base-Base interactions energy: -51.981 where: short stacking energy: -22.807 Base-Backbone interact. energy: -0.896 local terms energy: -62.078240 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -8.916 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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -392.776576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.776576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776576 (E_RNA) where: Base-Base interactions energy: -268.969 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.057 local terms energy: -123.750664 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -388.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.250223 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.037 local terms energy: -122.556435 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.042 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: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -382.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.329234 (E_RNA) where: Base-Base interactions energy: -254.492 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.384 local terms energy: -127.453838 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.328 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: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -365.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.617252 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.404 local terms energy: -123.001624 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -346.863253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.863253 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.098 local terms energy: -112.302721 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -31.444 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -314.921261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.921261 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.095 local terms energy: -103.496033 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -306.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.666027 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.005 local terms energy: -111.461973 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -123.857481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.857481 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -41.032 Base-Backbone interact. energy: -1.658 local terms energy: -74.691178 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -17.816 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: 182 Temperature: 1.300000 Total energy: -118.168061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168061 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.086 local terms energy: -73.521045 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -108.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656861 (E_RNA) where: Base-Base interactions energy: -40.735 where: short stacking energy: -34.736 Base-Backbone interact. energy: 0.592 local terms energy: -68.514302 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -9.873 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -400.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.838083 (E_RNA) where: Base-Base interactions energy: -265.110 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.004 local terms energy: -135.724256 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -378.045054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.045054 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.001 local terms energy: -115.679134 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -20.908 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -380.586264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.586264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.586264 (E_RNA) where: Base-Base interactions energy: -261.717 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.548 local terms energy: -118.321134 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -373.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094105 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.003 local terms energy: -125.727478 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -31.333 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -338.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544921 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.855 local terms energy: -102.125750 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -318.873322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.873322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.873322 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.627 local terms energy: -90.144582 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -294.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.261605 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -77.394 Base-Backbone interact. energy: -0.444 local terms energy: -103.450018 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -146.951681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.951681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.951681 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.414 local terms energy: -72.720984 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -4.984 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -139.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247162 (E_RNA) where: Base-Base interactions energy: -68.267 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.163 local terms energy: -70.817023 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -99.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597881 (E_RNA) where: Base-Base interactions energy: -42.506 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.343 local terms energy: -56.748995 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: 3.825 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.083899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.083899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083899 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.725 local terms energy: -126.118522 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -18.055 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: 184 Temperature: 0.950000 Total energy: -386.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.418954 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -121.685 Base-Backbone interact. energy: -1.055 local terms energy: -122.261572 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -384.961486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.961486 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -123.385 Base-Backbone interact. energy: -0.777 local terms energy: -125.230551 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -373.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.912481 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.653 local terms energy: -117.144692 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -332.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.811945 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -90.330 Base-Backbone interact. energy: -1.571 local terms energy: -114.096276 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -316.687402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.687402 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -83.231 Base-Backbone interact. energy: 1.045 local terms energy: -99.190615 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -290.619668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.619668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.619668 (E_RNA) where: Base-Base interactions energy: -198.113 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.139 local terms energy: -92.367662 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -121.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.080796 (E_RNA) where: Base-Base interactions energy: -52.644 where: short stacking energy: -45.023 Base-Backbone interact. energy: -0.104 local terms energy: -68.333319 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.071 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -121.522686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.522686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.522686 (E_RNA) where: Base-Base interactions energy: -50.668 where: short stacking energy: -25.915 Base-Backbone interact. energy: 0.193 local terms energy: -71.047595 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -100.993514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.993514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.993514 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.638 local terms energy: -68.501983 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.965 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -387.858846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.858846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.858846 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -120.625 Base-Backbone interact. energy: 0.404 local terms energy: -123.818414 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -384.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.484482 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.004 local terms energy: -119.986145 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -386.955980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.955980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955980 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -120.268 Base-Backbone interact. energy: 1.217 local terms energy: -121.701398 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -371.636329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.636329 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -108.939 Base-Backbone interact. energy: -1.257 local terms energy: -119.206447 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -336.212234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.212234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.212234 (E_RNA) where: Base-Base interactions energy: -226.641 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.276 local terms energy: -109.295047 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -334.192129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.192129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192129 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.763 local terms energy: -100.933453 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -25.075 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -276.758391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.758391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.758391 (E_RNA) where: Base-Base interactions energy: -183.617 where: short stacking energy: -80.325 Base-Backbone interact. energy: 0.019 local terms energy: -93.161222 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -23.867 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -114.466691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.466691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.466691 (E_RNA) where: Base-Base interactions energy: -37.203 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.123 local terms energy: -77.140522 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -116.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.580699 (E_RNA) where: Base-Base interactions energy: -42.668 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.253 local terms energy: -73.660115 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -4.183 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -118.509956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.509956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.509956 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -37.110 Base-Backbone interact. energy: 0.714 local terms energy: -70.927373 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -389.659481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.659481 (E_RNA) where: Base-Base interactions energy: -275.775 where: short stacking energy: -116.870 Base-Backbone interact. energy: 3.200 local terms energy: -117.085120 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -32.958 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -386.920212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.920212 (E_RNA) where: Base-Base interactions energy: -258.175 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.032 local terms energy: -128.713469 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -388.930552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.930552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.930552 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.328 local terms energy: -133.560844 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.776 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -371.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474469 (E_RNA) where: Base-Base interactions energy: -253.595 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.015 local terms energy: -117.865082 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -330.849202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849202 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.092 local terms energy: -104.901492 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -316.528838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.528838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.528838 (E_RNA) where: Base-Base interactions energy: -207.969 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.159 local terms energy: -108.400588 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -282.429143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.429143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429143 (E_RNA) where: Base-Base interactions energy: -191.466 where: short stacking energy: -66.111 Base-Backbone interact. energy: 0.080 local terms energy: -91.043215 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -112.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.074658 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -41.753 Base-Backbone interact. energy: 0.206 local terms energy: -70.528308 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -120.625147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.625147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.625147 (E_RNA) where: Base-Base interactions energy: -46.125 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.292 local terms energy: -74.208570 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -108.291624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.291624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291624 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.435 local terms energy: -63.632017 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -391.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014437 (E_RNA) where: Base-Base interactions energy: -267.516 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.657 local terms energy: -122.840990 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -379.739465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.739465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739465 (E_RNA) where: Base-Base interactions energy: -258.824 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.892 local terms energy: -120.023205 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.353146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.353146 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -110.973 Base-Backbone interact. energy: -0.060 local terms energy: -124.532281 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -375.703664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703664 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.001 local terms energy: -114.574216 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -326.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.074633 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -80.161 Base-Backbone interact. energy: -1.136 local terms energy: -112.812317 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -25.580 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: 187 Temperature: 1.150000 Total energy: -290.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.904697 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.051 local terms energy: -97.142579 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -294.313872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313872 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.230 local terms energy: -97.681133 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -112.746462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.746462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.746462 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -42.490 Base-Backbone interact. energy: -0.154 local terms energy: -68.259129 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -117.075805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.075805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.075805 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -41.028 Base-Backbone interact. energy: -1.053 local terms energy: -71.144162 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -105.926123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926123 (E_RNA) where: Base-Base interactions energy: -32.271 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.477 local terms energy: -73.177508 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.376 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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -387.542715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.542715 (E_RNA) where: Base-Base interactions energy: -264.790 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.222 local terms energy: -122.530570 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -387.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254891 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -120.778 Base-Backbone interact. energy: -1.187 local terms energy: -126.927234 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -371.608269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.608269 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.039 local terms energy: -122.448808 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -364.717624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.717624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717624 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.118 local terms energy: -121.245405 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -318.293371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.293371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293371 (E_RNA) where: Base-Base interactions energy: -227.761 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.157 local terms energy: -90.375206 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -300.465176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.465176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.465176 (E_RNA) where: Base-Base interactions energy: -200.862 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.435 local terms energy: -99.167322 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -22.559 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -284.521538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.521538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.521538 (E_RNA) where: Base-Base interactions energy: -187.083 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.420 local terms energy: -97.019102 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -131.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.193807 (E_RNA) where: Base-Base interactions energy: -50.493 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.810 local terms energy: -79.890468 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.393 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -127.770034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.770034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.770034 (E_RNA) where: Base-Base interactions energy: -55.223 where: short stacking energy: -41.350 Base-Backbone interact. energy: -0.365 local terms energy: -72.182061 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -112.383372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.383372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.383372 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -40.383 Base-Backbone interact. energy: 1.101 local terms energy: -73.100718 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -2.355 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -391.419804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.419804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.419804 (E_RNA) where: Base-Base interactions energy: -265.127 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.167 local terms energy: -126.125431 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -14.906 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -383.376663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.376663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376663 (E_RNA) where: Base-Base interactions energy: -267.119 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.669 local terms energy: -115.588507 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -374.682282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682282 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.377 local terms energy: -121.130861 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -374.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088217 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.118 local terms energy: -128.398682 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -335.376711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.376711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376711 (E_RNA) where: Base-Base interactions energy: -228.974 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.136 local terms energy: -106.265942 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -279.197464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.197464 (E_RNA) where: Base-Base interactions energy: -185.575 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.715 local terms energy: -92.907358 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -298.155802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155802 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -82.139 Base-Backbone interact. energy: 0.590 local terms energy: -94.627623 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -111.454757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.454757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.454757 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -36.079 Base-Backbone interact. energy: 1.235 local terms energy: -74.911981 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -113.598614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.598614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.598614 (E_RNA) where: Base-Base interactions energy: -40.068 where: short stacking energy: -26.983 Base-Backbone interact. energy: 0.566 local terms energy: -74.096476 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -109.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.728216 (E_RNA) where: Base-Base interactions energy: -45.496 where: short stacking energy: -31.300 Base-Backbone interact. energy: -1.631 local terms energy: -62.601335 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -12.399 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -385.956801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.956801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.956801 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -116.951 Base-Backbone interact. energy: -1.472 local terms energy: -122.122416 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -376.904635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.904635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.904635 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.084 local terms energy: -120.271236 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -378.383943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383943 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.177 local terms energy: -128.320343 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -30.988 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -356.689809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.689809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.689809 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.079 local terms energy: -115.006062 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -300.793222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.793222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.793222 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.023 local terms energy: -98.868316 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -332.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.849504 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.620 local terms energy: -108.924309 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -272.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.325077 (E_RNA) where: Base-Base interactions energy: -182.688 where: short stacking energy: -70.927 Base-Backbone interact. energy: 0.116 local terms energy: -89.752978 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -128.180914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.180914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.180914 (E_RNA) where: Base-Base interactions energy: -54.738 where: short stacking energy: -30.727 Base-Backbone interact. energy: -2.621 local terms energy: -70.822550 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -119.637828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.637828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.637828 (E_RNA) where: Base-Base interactions energy: -38.141 where: short stacking energy: -37.053 Base-Backbone interact. energy: -0.223 local terms energy: -81.272953 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -128.569193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.569193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.569193 (E_RNA) where: Base-Base interactions energy: -48.266 where: short stacking energy: -37.673 Base-Backbone interact. energy: -0.445 local terms energy: -79.858240 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -397.496620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496620 (E_RNA) where: Base-Base interactions energy: -269.500 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.002 local terms energy: -127.994401 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -374.931950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.931950 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -114.145 Base-Backbone interact. energy: -0.240 local terms energy: -126.959331 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -387.713744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713744 (E_RNA) where: Base-Base interactions energy: -258.584 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.444 local terms energy: -128.685516 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -360.905316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.905316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905316 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.444 local terms energy: -110.017931 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -315.541626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541626 (E_RNA) where: Base-Base interactions energy: -207.898 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.245 local terms energy: -107.397898 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -319.447786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.447786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.447786 (E_RNA) where: Base-Base interactions energy: -229.248 where: short stacking energy: -99.704 Base-Backbone interact. energy: -0.064 local terms energy: -90.135988 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -275.442308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.442308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442308 (E_RNA) where: Base-Base interactions energy: -187.584 where: short stacking energy: -76.109 Base-Backbone interact. energy: -1.279 local terms energy: -86.579511 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -21.273 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -128.567053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.567053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567053 (E_RNA) where: Base-Base interactions energy: -54.350 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.197 local terms energy: -74.020685 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -120.553124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.553124 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.061 local terms energy: -71.091911 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -104.158442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.158442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.158442 (E_RNA) where: Base-Base interactions energy: -45.046 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.091 local terms energy: -59.021158 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -1.073 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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -380.877449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.877449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877449 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.576 local terms energy: -120.595866 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -384.176070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.176070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176070 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -114.753 Base-Backbone interact. energy: 0.427 local terms energy: -124.600853 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -373.348859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.348859 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.230 local terms energy: -119.713086 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -373.945335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.945335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.945335 (E_RNA) where: Base-Base interactions energy: -253.999 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.004 local terms energy: -119.942197 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.746 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -301.013295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013295 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.629 local terms energy: -100.264374 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -316.753979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.753979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.753979 (E_RNA) where: Base-Base interactions energy: -218.015 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.030 local terms energy: -98.708970 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -271.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546884 (E_RNA) where: Base-Base interactions energy: -177.965 where: short stacking energy: -70.809 Base-Backbone interact. energy: -1.297 local terms energy: -92.285634 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -137.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.331701 (E_RNA) where: Base-Base interactions energy: -64.039 where: short stacking energy: -42.730 Base-Backbone interact. energy: 0.887 local terms energy: -74.180245 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -111.690760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.690760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.690760 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -38.425 Base-Backbone interact. energy: -0.242 local terms energy: -65.759451 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -106.033015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.033015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.033015 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -19.628 Base-Backbone interact. energy: -0.877 local terms energy: -69.603751 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -390.368873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.368873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.368873 (E_RNA) where: Base-Base interactions energy: -268.300 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.515 local terms energy: -121.553925 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.112 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.346631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.346631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.346631 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.628 local terms energy: -128.813081 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -383.032291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032291 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.003 local terms energy: -126.170649 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -385.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293616 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -123.756 Base-Backbone interact. energy: -0.001 local terms energy: -120.937768 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.467 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -293.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.310557 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.222 local terms energy: -95.709249 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -323.080348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.080348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.080348 (E_RNA) where: Base-Base interactions energy: -219.497 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.698 local terms energy: -102.885381 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -27.634 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -269.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.889237 (E_RNA) where: Base-Base interactions energy: -174.500 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.401 local terms energy: -94.988491 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -112.599054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.599054 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.358 local terms energy: -70.073981 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -2.471 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -113.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763840 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -31.387 Base-Backbone interact. energy: -0.385 local terms energy: -80.216217 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -106.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.064212 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -27.323 Base-Backbone interact. energy: -0.325 local terms energy: -66.137980 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -2.008 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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -382.882126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.882126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.882126 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.430 local terms energy: -125.534311 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.459977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.459977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.459977 (E_RNA) where: Base-Base interactions energy: -266.430 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.222 local terms energy: -117.807772 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -377.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.019000 (E_RNA) where: Base-Base interactions energy: -261.458 where: short stacking energy: -122.187 Base-Backbone interact. energy: 1.077 local terms energy: -116.638250 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -365.283546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.283546 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.399 local terms energy: -113.132964 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -315.165250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.165250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.165250 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -93.155 Base-Backbone interact. energy: 0.069 local terms energy: -94.185589 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -21.213 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -294.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721399 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.259 local terms energy: -98.295221 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -247.671833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.671833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.671833 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -78.374 Base-Backbone interact. energy: -1.134 local terms energy: -79.174785 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -13.117 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -126.008710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.008710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.008710 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.187 local terms energy: -71.068106 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -112.029244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.029244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.029244 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -29.793 Base-Backbone interact. energy: 1.089 local terms energy: -69.555669 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 6.137 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.377803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.377803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.377803 (E_RNA) where: Base-Base interactions energy: -48.097 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.483 local terms energy: -64.797444 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -3.879 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: 195 Temperature: 0.900000 Total energy: -404.110356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.110356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.110356 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.002 local terms energy: -129.290965 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.484 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -397.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.299771 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -122.159 Base-Backbone interact. energy: 0.378 local terms energy: -138.632779 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.254 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -381.444298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.444298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.444298 (E_RNA) where: Base-Base interactions energy: -260.016 where: short stacking energy: -116.075 Base-Backbone interact. energy: -0.274 local terms energy: -121.153854 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -366.242585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242585 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.613 local terms energy: -113.587300 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -339.547547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.547547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.547547 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -99.183 Base-Backbone interact. energy: 0.257 local terms energy: -115.875266 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.905 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -286.355654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.355654 (E_RNA) where: Base-Base interactions energy: -194.697 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.519 local terms energy: -91.140212 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -235.259842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259842 (E_RNA) where: Base-Base interactions energy: -142.235 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.141 local terms energy: -92.883598 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -186.901024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901024 (E_RNA) where: Base-Base interactions energy: -110.428 where: short stacking energy: -64.681 Base-Backbone interact. energy: 0.761 local terms energy: -77.234343 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -107.254327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254327 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -25.032 Base-Backbone interact. energy: -0.609 local terms energy: -70.403047 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -111.464639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.464639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.464639 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -24.232 Base-Backbone interact. energy: 0.368 local terms energy: -59.751359 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: 0.637 tors. eta vs tors. theta energy: 2.246 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -391.869860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869860 (E_RNA) where: Base-Base interactions energy: -269.988 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.001 local terms energy: -121.881172 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -389.882911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882911 (E_RNA) where: Base-Base interactions energy: -263.748 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.671 local terms energy: -125.464024 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -364.827973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827973 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.228 local terms energy: -114.227898 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -371.569530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569530 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -104.075 Base-Backbone interact. energy: -0.075 local terms energy: -121.233789 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -338.562641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.562641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.562641 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.473 local terms energy: -112.458833 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -315.171229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171229 (E_RNA) where: Base-Base interactions energy: -211.151 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.225 local terms energy: -103.794799 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -26.527 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -224.483770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.483770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.483770 (E_RNA) where: Base-Base interactions energy: -145.557 where: short stacking energy: -53.678 Base-Backbone interact. energy: -1.331 local terms energy: -77.596133 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -162.592876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.592876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.592876 (E_RNA) where: Base-Base interactions energy: -84.285 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.186 local terms energy: -78.121801 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -1.588 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -115.868944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.868944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.868944 (E_RNA) where: Base-Base interactions energy: -46.082 where: short stacking energy: -36.677 Base-Backbone interact. energy: -0.283 local terms energy: -69.504750 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -105.498160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.498160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.498160 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -22.089 Base-Backbone interact. energy: -0.519 local terms energy: -60.131771 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: 9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -378.120615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.120615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.120615 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.145 local terms energy: -122.610943 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -391.837218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.837218 (E_RNA) where: Base-Base interactions energy: -264.661 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.026 local terms energy: -127.150577 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -380.172683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.172683 (E_RNA) where: Base-Base interactions energy: -255.061 where: short stacking energy: -109.008 Base-Backbone interact. energy: 0.307 local terms energy: -125.418565 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -337.806200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.806200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.806200 (E_RNA) where: Base-Base interactions energy: -219.877 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.100 local terms energy: -117.829880 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -31.594 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -363.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085547 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.063 local terms energy: -121.874579 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.380 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -301.617140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617140 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.307 local terms energy: -90.103759 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -253.967273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967273 (E_RNA) where: Base-Base interactions energy: -157.489 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.268 local terms energy: -96.210531 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -163.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.648973 (E_RNA) where: Base-Base interactions energy: -84.471 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.552 local terms energy: -78.625979 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.841 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -117.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.597840 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.216 local terms energy: -81.061566 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -123.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.424989 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -38.724 Base-Backbone interact. energy: 0.929 local terms energy: -82.001986 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -380.547712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.547712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547712 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.104 local terms energy: -120.070823 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -386.857281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.857281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857281 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -116.711 Base-Backbone interact. energy: -1.920 local terms energy: -125.723442 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -381.598149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.598149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598149 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.457 local terms energy: -124.148312 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -340.800427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800427 (E_RNA) where: Base-Base interactions energy: -227.560 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.182 local terms energy: -113.058270 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -365.256889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.256889 (E_RNA) where: Base-Base interactions energy: -240.762 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.028 local terms energy: -124.466212 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -308.910830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.910830 (E_RNA) where: Base-Base interactions energy: -215.803 where: short stacking energy: -78.154 Base-Backbone interact. energy: -1.021 local terms energy: -92.086375 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -228.096575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.096575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.096575 (E_RNA) where: Base-Base interactions energy: -138.354 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.211 local terms energy: -89.531758 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -9.918 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -110.500320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.500320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.500320 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -42.199 Base-Backbone interact. energy: -0.437 local terms energy: -60.175084 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.479 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -118.545225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545225 (E_RNA) where: Base-Base interactions energy: -56.036 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.004 local terms energy: -62.505808 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -1.866 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -100.340796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.340796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340796 (E_RNA) where: Base-Base interactions energy: -29.352 where: short stacking energy: -21.151 Base-Backbone interact. energy: 2.824 local terms energy: -73.813505 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 2.830 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -393.533013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.533013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533013 (E_RNA) where: Base-Base interactions energy: -261.414 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.016 local terms energy: -132.102948 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -374.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600642 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.349 local terms energy: -115.913458 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -369.916145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916145 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.002 local terms energy: -123.039259 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -370.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861918 (E_RNA) where: Base-Base interactions energy: -251.288 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.055 local terms energy: -119.518800 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -336.138537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.138537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.138537 (E_RNA) where: Base-Base interactions energy: -225.496 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.095 local terms energy: -110.546934 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -305.189388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.189388 (E_RNA) where: Base-Base interactions energy: -209.104 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.477 local terms energy: -95.608329 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -254.523063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.523063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523063 (E_RNA) where: Base-Base interactions energy: -157.210 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.906 local terms energy: -96.407202 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -119.179372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.179372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.179372 (E_RNA) where: Base-Base interactions energy: -40.426 where: short stacking energy: -30.576 Base-Backbone interact. energy: 0.025 local terms energy: -78.777893 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -116.207825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.207825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.207825 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -27.270 Base-Backbone interact. energy: 0.567 local terms energy: -79.975808 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -106.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657488 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -24.656 Base-Backbone interact. energy: -0.292 local terms energy: -74.736439 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.438 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -394.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.979415 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.816 local terms energy: -123.280549 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -384.168827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.168827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.168827 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.026 local terms energy: -128.165791 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -39.143 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: 200 Temperature: 1.000000 Total energy: -376.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.299104 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -111.666 Base-Backbone interact. energy: 0.202 local terms energy: -122.300943 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -19.481 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -384.332695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.332695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.332695 (E_RNA) where: Base-Base interactions energy: -263.455 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.625 local terms energy: -120.252144 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -300.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.338865 (E_RNA) where: Base-Base interactions energy: -209.987 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.018 local terms energy: -90.333963 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -322.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633055 (E_RNA) where: Base-Base interactions energy: -213.321 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.731 local terms energy: -108.581356 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.499 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -247.924784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.924784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.924784 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -68.581 Base-Backbone interact. energy: -1.203 local terms energy: -87.702622 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -118.793704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793704 (E_RNA) where: Base-Base interactions energy: -46.838 where: short stacking energy: -45.300 Base-Backbone interact. energy: -0.041 local terms energy: -71.915024 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -5.838 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: 200 Temperature: 1.300000 Total energy: -118.503135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.503135 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -41.239 Base-Backbone interact. energy: -0.379 local terms energy: -76.243067 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -110.755622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.755622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.755622 (E_RNA) where: Base-Base interactions energy: -35.819 where: short stacking energy: -30.188 Base-Backbone interact. energy: 1.671 local terms energy: -76.607624 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 0.296 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: 201 Temperature: 0.900000 Total energy: -387.485757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485757 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.050 local terms energy: -125.494557 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -380.363970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363970 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.370 local terms energy: -125.124749 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.480 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -368.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909732 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -105.802 Base-Backbone interact. energy: -0.064 local terms energy: -115.071427 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -373.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.438618 (E_RNA) where: Base-Base interactions energy: -251.827 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.591 local terms energy: -121.020637 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.330 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -285.181636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.181636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.181636 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.926 local terms energy: -99.509980 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -319.794738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794738 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -84.583 Base-Backbone interact. energy: -1.238 local terms energy: -105.476447 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -26.391 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -298.221122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.221122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.221122 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.184 local terms energy: -99.907682 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -119.684710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.684710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.684710 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.369 local terms energy: -72.229349 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -7.412 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -115.095718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.095718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.095718 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -42.155 Base-Backbone interact. energy: -0.126 local terms energy: -61.557187 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -102.333335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333335 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -18.281 Base-Backbone interact. energy: -0.389 local terms energy: -59.382669 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 10.062 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: 202 Temperature: 0.900000 Total energy: -396.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.578931 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.711 local terms energy: -129.093327 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.090 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -378.088250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.088250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.088250 (E_RNA) where: Base-Base interactions energy: -254.729 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.004 local terms energy: -123.355356 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.001 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: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -375.499055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499055 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.293 local terms energy: -115.410908 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -374.851144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851144 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.174 local terms energy: -115.409078 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -327.508146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.508146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.508146 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -94.124 Base-Backbone interact. energy: 0.844 local terms energy: -107.292820 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -302.713188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.713188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.713188 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.071 local terms energy: -104.981177 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -316.524483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.524483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524483 (E_RNA) where: Base-Base interactions energy: -220.140 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.492 local terms energy: -95.892602 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -120.500025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.500025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.500025 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.932 local terms energy: -74.494893 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -123.040187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040187 (E_RNA) where: Base-Base interactions energy: -59.232 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.431 local terms energy: -63.377921 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -114.077807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.077807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.077807 (E_RNA) where: Base-Base interactions energy: -43.117 where: short stacking energy: -37.585 Base-Backbone interact. energy: -0.100 local terms energy: -70.860734 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -400.278330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.278330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.278330 (E_RNA) where: Base-Base interactions energy: -268.846 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.098 local terms energy: -131.334349 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.937258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.937258 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.003 local terms energy: -126.304876 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.142 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -372.254137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.254137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.254137 (E_RNA) where: Base-Base interactions energy: -253.880 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.596 local terms energy: -117.778282 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -371.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.059447 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.727 local terms energy: -123.457964 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -333.441070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.441070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.441070 (E_RNA) where: Base-Base interactions energy: -227.004 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.723 local terms energy: -105.714315 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -25.530 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: 203 Temperature: 1.150000 Total energy: -323.561633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561633 (E_RNA) where: Base-Base interactions energy: -226.593 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.197 local terms energy: -96.771238 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -286.262971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.262971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.262971 (E_RNA) where: Base-Base interactions energy: -187.802 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.049 local terms energy: -98.412464 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -15.415 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -116.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.349808 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -46.694 Base-Backbone interact. energy: 1.939 local terms energy: -71.594845 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -12.594 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -131.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.494319 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.351 local terms energy: -80.393576 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -104.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804112 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.528 local terms energy: -64.501838 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -395.476295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476295 (E_RNA) where: Base-Base interactions energy: -265.897 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.448 local terms energy: -129.130765 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -392.697288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.697288 (E_RNA) where: Base-Base interactions energy: -265.353 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.012 local terms energy: -127.332083 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.514 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -388.771024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771024 (E_RNA) where: Base-Base interactions energy: -267.454 where: short stacking energy: -121.587 Base-Backbone interact. energy: 0.202 local terms energy: -121.519651 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -359.095143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.095143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.095143 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -109.651 Base-Backbone interact. energy: -0.300 local terms energy: -110.245877 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.658 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -327.845060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845060 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -86.751 Base-Backbone interact. energy: -1.541 local terms energy: -107.653401 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -318.006317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.006317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.006317 (E_RNA) where: Base-Base interactions energy: -217.175 where: short stacking energy: -91.047 Base-Backbone interact. energy: 0.428 local terms energy: -101.259611 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.255 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: 204 Temperature: 1.200000 Total energy: -247.622098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.622098 (E_RNA) where: Base-Base interactions energy: -148.929 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.287 local terms energy: -98.406759 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -122.353689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.353689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.353689 (E_RNA) where: Base-Base interactions energy: -51.099 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.264 local terms energy: -70.991070 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -127.805500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.805500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.805500 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -43.163 Base-Backbone interact. energy: 0.180 local terms energy: -64.109846 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -10.049 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -108.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378284 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.150 local terms energy: -72.033325 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -387.155197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155197 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.047 local terms energy: -116.538664 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -382.112412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112412 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -119.096 Base-Backbone interact. energy: 0.143 local terms energy: -123.783163 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -383.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.712314 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.346 local terms energy: -126.460764 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.223 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -378.588718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.588718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588718 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.564 local terms energy: -109.205471 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.214 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -322.134989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134989 (E_RNA) where: Base-Base interactions energy: -226.285 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.151 local terms energy: -95.699465 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -310.325309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325309 (E_RNA) where: Base-Base interactions energy: -202.065 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.416 local terms energy: -107.844954 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -297.147265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.147265 (E_RNA) where: Base-Base interactions energy: -201.285 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.750 local terms energy: -95.112127 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -14.054 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -112.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.783977 (E_RNA) where: Base-Base interactions energy: -40.568 where: short stacking energy: -30.255 Base-Backbone interact. energy: -1.305 local terms energy: -70.911188 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -122.422060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.422060 (E_RNA) where: Base-Base interactions energy: -56.071 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.488 local terms energy: -65.862743 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -120.801704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.801704 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -34.922 Base-Backbone interact. energy: -0.786 local terms energy: -75.305141 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -392.167763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167763 (E_RNA) where: Base-Base interactions energy: -266.660 where: short stacking energy: -110.793 Base-Backbone interact. energy: -2.493 local terms energy: -123.014820 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -386.504042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504042 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.007 local terms energy: -120.587426 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -383.508643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508643 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.890 local terms energy: -122.605820 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -379.725110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.725110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725110 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.631 local terms energy: -118.909401 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -318.836303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.836303 (E_RNA) where: Base-Base interactions energy: -219.006 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.089 local terms energy: -99.741539 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -303.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.088451 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.171 local terms energy: -86.862156 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -311.769384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.769384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.769384 (E_RNA) where: Base-Base interactions energy: -215.118 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.036 local terms energy: -96.615771 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -124.010218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.010218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.010218 (E_RNA) where: Base-Base interactions energy: -48.587 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.594 local terms energy: -74.829340 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -110.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.477052 (E_RNA) where: Base-Base interactions energy: -31.440 where: short stacking energy: -30.218 Base-Backbone interact. energy: -0.470 local terms energy: -78.566304 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -6.964 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -103.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.476145 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -27.830 Base-Backbone interact. energy: -0.249 local terms energy: -70.997438 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -385.685998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685998 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.406 local terms energy: -126.785131 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -394.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891420 (E_RNA) where: Base-Base interactions energy: -279.191 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.099 local terms energy: -115.600931 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -35.480 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -375.263686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.263686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.263686 (E_RNA) where: Base-Base interactions energy: -254.828 where: short stacking energy: -115.776 Base-Backbone interact. energy: 0.474 local terms energy: -120.909431 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -381.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454807 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.068 local terms energy: -117.187763 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -313.587899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.587899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.587899 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.447 local terms energy: -102.142874 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -18.765 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -319.289245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.289245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.289245 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.349 local terms energy: -96.168637 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -20.989 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -284.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.117675 (E_RNA) where: Base-Base interactions energy: -191.569 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.708 local terms energy: -91.840209 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.275 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -131.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564237 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -48.912 Base-Backbone interact. energy: -0.595 local terms energy: -70.215984 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -8.758 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -131.877277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.877277 (E_RNA) where: Base-Base interactions energy: -72.679 where: short stacking energy: -35.001 Base-Backbone interact. energy: 3.149 local terms energy: -62.346945 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.656238 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.189 local terms energy: -76.219072 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -390.215305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215305 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.015 local terms energy: -127.661875 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.795 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: 208 Temperature: 0.950000 Total energy: -401.620795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.620795 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.531 local terms energy: -136.511811 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -375.153196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153196 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.545 local terms energy: -110.660059 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -373.748756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.748756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748756 (E_RNA) where: Base-Base interactions energy: -251.089 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.048 local terms energy: -122.612618 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.314 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -336.758986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.758986 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.017 local terms energy: -113.605658 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -12.227 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -321.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.787586 (E_RNA) where: Base-Base interactions energy: -212.966 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.225 local terms energy: -108.596718 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -288.453571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.453571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.453571 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -85.976 Base-Backbone interact. energy: 0.630 local terms energy: -103.843075 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -131.896045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.896045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.896045 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.789 local terms energy: -68.247460 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -10.168 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -115.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.349530 (E_RNA) where: Base-Base interactions energy: -43.910 where: short stacking energy: -42.951 Base-Backbone interact. energy: -0.301 local terms energy: -71.138596 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -105.636425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.636425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.636425 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.082 local terms energy: -65.570127 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -0.373 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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -394.633751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633751 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.679 local terms energy: -127.816360 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.843 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -378.993026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.993026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993026 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.814 local terms energy: -117.559492 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -376.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.135519 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -114.228 Base-Backbone interact. energy: -1.251 local terms energy: -121.988387 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -384.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.208786 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.697 local terms energy: -116.747743 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -339.979566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.979566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.979566 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.385 local terms energy: -112.923961 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -329.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841412 (E_RNA) where: Base-Base interactions energy: -223.602 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.246 local terms energy: -105.993531 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -268.611923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611923 (E_RNA) where: Base-Base interactions energy: -168.976 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.638 local terms energy: -98.997804 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -18.308 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -134.060270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.060270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.060270 (E_RNA) where: Base-Base interactions energy: -55.330 where: short stacking energy: -33.965 Base-Backbone interact. energy: -0.152 local terms energy: -78.578339 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -125.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.813155 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -33.908 Base-Backbone interact. energy: 0.039 local terms energy: -74.128449 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -103.085937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.085937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.085937 (E_RNA) where: Base-Base interactions energy: -42.345 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.030 local terms energy: -60.711181 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -391.712662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.712662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712662 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -116.964 Base-Backbone interact. energy: 1.728 local terms energy: -132.377915 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -383.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.526624 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.603 local terms energy: -122.706212 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -391.398788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.398788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.398788 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.280 local terms energy: -126.319983 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.284 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -377.514888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514888 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -120.737 Base-Backbone interact. energy: 0.734 local terms energy: -117.373913 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.146 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -316.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.394913 (E_RNA) where: Base-Base interactions energy: -212.254 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.717 local terms energy: -103.423669 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -317.668481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.668481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.668481 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.606 local terms energy: -100.730738 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -262.672347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.672347 (E_RNA) where: Base-Base interactions energy: -172.174 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.405 local terms energy: -90.093665 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -18.205 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -142.033048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.033048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033048 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.027 local terms energy: -89.673367 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -117.337299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.337299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.337299 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -25.436 Base-Backbone interact. energy: -1.411 local terms energy: -53.977796 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -102.541571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.541571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.541571 (E_RNA) where: Base-Base interactions energy: -40.775 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.180 local terms energy: -61.586503 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -389.635485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635485 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.246 local terms energy: -114.990873 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -388.019359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.019359 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -119.057 Base-Backbone interact. energy: 0.184 local terms energy: -127.108742 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.397 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -374.758408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758408 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.402 local terms energy: -118.765774 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -20.185 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -370.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.644229 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.722 local terms energy: -117.764649 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.762 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: 211 Temperature: 1.100000 Total energy: -327.656786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.656786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.656786 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -96.617 Base-Backbone interact. energy: -1.053 local terms energy: -97.600679 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -320.113349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.113349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.113349 (E_RNA) where: Base-Base interactions energy: -217.343 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.871 local terms energy: -101.899411 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -264.784767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.784767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784767 (E_RNA) where: Base-Base interactions energy: -180.674 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.383 local terms energy: -83.727967 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -134.594549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.594549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.594549 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -38.435 Base-Backbone interact. energy: -1.514 local terms energy: -74.523366 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -129.233695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.233695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.233695 (E_RNA) where: Base-Base interactions energy: -62.567 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.344 local terms energy: -66.322886 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -102.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.130452 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.276 local terms energy: -74.027547 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -388.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149626 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.276 local terms energy: -127.463278 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -385.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572645 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.846 local terms energy: -125.394212 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -381.612182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612182 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.056 local terms energy: -123.876761 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -38.323 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -365.910993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.910993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.910993 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.534 local terms energy: -108.923788 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -15.715 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -339.036340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.036340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.036340 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -89.892 Base-Backbone interact. energy: -0.969 local terms energy: -109.085641 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.435 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -308.882890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882890 (E_RNA) where: Base-Base interactions energy: -208.864 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.157 local terms energy: -99.861815 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -285.987433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.987433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.987433 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -76.721 Base-Backbone interact. energy: 0.618 local terms energy: -100.423518 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -178.449239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.449239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.449239 (E_RNA) where: Base-Base interactions energy: -105.376 where: short stacking energy: -55.469 Base-Backbone interact. energy: -1.680 local terms energy: -71.392516 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 0.944 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -105.188095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.188095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.188095 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -22.503 Base-Backbone interact. energy: -0.317 local terms energy: -74.442358 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -102.993955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.993955 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -30.569 Base-Backbone interact. energy: -0.998 local terms energy: -65.883596 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -390.621151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.621151 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.681 local terms energy: -128.290614 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -37.993 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -390.788049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.788049 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.039 local terms energy: -130.803558 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -377.484812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.484812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.484812 (E_RNA) where: Base-Base interactions energy: -248.730 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.021 local terms energy: -128.733522 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -341.318793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.318793 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -96.006 Base-Backbone interact. energy: -1.270 local terms energy: -101.551711 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -23.458 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -363.087492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.087492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.087492 (E_RNA) where: Base-Base interactions energy: -247.492 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.030 local terms energy: -115.565448 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.925 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -324.361680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.361680 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -99.649 Base-Backbone interact. energy: -0.957 local terms energy: -110.296225 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -29.779 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -256.704356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.704356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704356 (E_RNA) where: Base-Base interactions energy: -166.716 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.675 local terms energy: -89.313735 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -181.726736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.726736 (E_RNA) where: Base-Base interactions energy: -117.306 where: short stacking energy: -55.040 Base-Backbone interact. energy: 0.279 local terms energy: -64.699843 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -124.713205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.713205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.713205 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.312 local terms energy: -83.874477 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -104.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368868 (E_RNA) where: Base-Base interactions energy: -50.981 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.562 local terms energy: -52.826266 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -390.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.925879 (E_RNA) where: Base-Base interactions energy: -265.985 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.006 local terms energy: -124.935593 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -393.884348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.884348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.884348 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -123.945 Base-Backbone interact. energy: -0.016 local terms energy: -130.129968 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -379.422517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.422517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422517 (E_RNA) where: Base-Base interactions energy: -257.271 where: short stacking energy: -119.279 Base-Backbone interact. energy: -0.148 local terms energy: -122.003092 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -350.038764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.038764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038764 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.234 local terms energy: -104.747064 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -308.134995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.134995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134995 (E_RNA) where: Base-Base interactions energy: -209.420 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.202 local terms energy: -98.512962 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -19.021 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: 214 Temperature: 1.150000 Total energy: -345.047875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.047875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.047875 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.012 local terms energy: -111.599677 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -273.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.320432 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.113 local terms energy: -104.872244 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -19.360 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -199.641476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.641476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.641476 (E_RNA) where: Base-Base interactions energy: -124.754 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.130 local terms energy: -74.757958 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -115.162620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.162620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.162620 (E_RNA) where: Base-Base interactions energy: -33.241 where: short stacking energy: -33.110 Base-Backbone interact. energy: 0.598 local terms energy: -82.519617 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -99.511677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.511677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.511677 (E_RNA) where: Base-Base interactions energy: -37.725 where: short stacking energy: -33.302 Base-Backbone interact. energy: -1.019 local terms energy: -60.767097 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.128 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -396.497565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.497565 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.001 local terms energy: -126.769863 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.616 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -390.985304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985304 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.021 local terms energy: -125.578697 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -373.954379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954379 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -111.414 Base-Backbone interact. energy: -0.054 local terms energy: -121.730717 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -337.194500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.194500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194500 (E_RNA) where: Base-Base interactions energy: -226.078 where: short stacking energy: -85.549 Base-Backbone interact. energy: -0.013 local terms energy: -111.103624 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -325.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.999475 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.143 local terms energy: -99.981904 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -362.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.588267 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.049 local terms energy: -114.986537 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -253.836885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.836885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.836885 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -74.225 Base-Backbone interact. energy: 0.267 local terms energy: -92.843871 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -206.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901764 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.181 local terms energy: -89.979622 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.744 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -118.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.197738 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.711 local terms energy: -72.556282 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 1.039 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -107.975319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.975319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.975319 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -35.164 Base-Backbone interact. energy: -0.472 local terms energy: -56.461353 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -389.744501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.744501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.744501 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.654 local terms energy: -122.886117 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -37.154 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -395.892989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892989 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.454 local terms energy: -125.383772 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -380.332846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.332846 (E_RNA) where: Base-Base interactions energy: -254.902 where: short stacking energy: -104.895 Base-Backbone interact. energy: -1.066 local terms energy: -124.364670 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.249 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -346.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.660172 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.108 local terms energy: -111.314881 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -30.055 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -357.316516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.316516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316516 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.296 local terms energy: -114.719664 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -32.081 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: 216 Temperature: 1.150000 Total energy: -330.586802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586802 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.003 local terms energy: -109.591613 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.553 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -282.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.777761 (E_RNA) where: Base-Base interactions energy: -198.505 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.861 local terms energy: -83.411844 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -238.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.124196 (E_RNA) where: Base-Base interactions energy: -140.997 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.206 local terms energy: -96.921046 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -118.651916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.651916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.651916 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.661 local terms energy: -75.586678 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -102.871268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.871268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.871268 (E_RNA) where: Base-Base interactions energy: -29.446 where: short stacking energy: -26.815 Base-Backbone interact. energy: 0.078 local terms energy: -73.503425 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -395.323225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323225 (E_RNA) where: Base-Base interactions energy: -265.774 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.774 local terms energy: -128.775164 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -385.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183177 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.164 local terms energy: -124.786589 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -377.566033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.566033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.566033 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.810 local terms energy: -128.628564 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.977 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -362.424911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.424911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.424911 (E_RNA) where: Base-Base interactions energy: -252.875 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.064 local terms energy: -109.486050 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -27.759 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -316.906128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.906128 (E_RNA) where: Base-Base interactions energy: -207.776 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.391 local terms energy: -108.739673 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -276.458721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458721 (E_RNA) where: Base-Base interactions energy: -177.990 where: short stacking energy: -67.670 Base-Backbone interact. energy: -0.622 local terms energy: -97.846851 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -17.702 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -296.706541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.706541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.706541 (E_RNA) where: Base-Base interactions energy: -196.271 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.028 local terms energy: -100.407184 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -219.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.606484 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -64.910 Base-Backbone interact. energy: 0.336 local terms energy: -93.531416 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -108.512375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.512375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.512375 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.478 local terms energy: -75.864754 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -106.380621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.380621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.380621 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -39.371 Base-Backbone interact. energy: 0.238 local terms energy: -64.568432 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -393.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497600 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.098 local terms energy: -132.558415 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -385.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289909 (E_RNA) where: Base-Base interactions energy: -257.280 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.054 local terms energy: -127.955241 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -387.778374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.778374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.778374 (E_RNA) where: Base-Base interactions energy: -264.190 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.011 local terms energy: -123.577461 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -19.421 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -362.159709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159709 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.101 local terms energy: -114.674611 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -316.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.562185 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.352 local terms energy: -96.997657 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -21.867 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -327.130022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.130022 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.045 local terms energy: -109.091817 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -230.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.424690 (E_RNA) where: Base-Base interactions energy: -141.102 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.300 local terms energy: -89.022692 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -296.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.572339 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.012 local terms energy: -91.442624 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -147.378536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.378536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.378536 (E_RNA) where: Base-Base interactions energy: -73.375 where: short stacking energy: -36.730 Base-Backbone interact. energy: 1.730 local terms energy: -75.733548 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -117.908277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.908277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.908277 (E_RNA) where: Base-Base interactions energy: -37.476 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.312 local terms energy: -80.120034 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -1.473 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -390.007637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.007637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.007637 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.011 local terms energy: -131.418782 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.924475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.924475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.924475 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -121.989 Base-Backbone interact. energy: -0.066 local terms energy: -119.791797 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -375.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.842854 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.002 local terms energy: -123.722004 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.521 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -324.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.848940 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.497 local terms energy: -93.884177 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -23.499 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -340.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.386872 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.041 local terms energy: -114.457086 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -318.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.800939 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -96.110 Base-Backbone interact. energy: -1.154 local terms energy: -114.012897 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -224.164837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164837 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -67.205 Base-Backbone interact. energy: -1.071 local terms energy: -78.605621 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -290.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.161274 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.025 local terms energy: -93.458541 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -20.109 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.904880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904880 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -36.143 Base-Backbone interact. energy: 1.522 local terms energy: -79.209360 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -4.495 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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -113.902115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.902115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.902115 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -33.008 Base-Backbone interact. energy: -0.332 local terms energy: -63.911528 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -392.244823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244823 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.001 local terms energy: -126.715795 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -395.282208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282208 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.452 local terms energy: -124.357530 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -373.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.219461 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -113.751 Base-Backbone interact. energy: -1.409 local terms energy: -123.283112 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -305.615704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.615704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.615704 (E_RNA) where: Base-Base interactions energy: -208.978 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.272 local terms energy: -96.366021 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -18.554 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: 220 Temperature: 1.100000 Total energy: -329.824388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.824388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824388 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -89.344 Base-Backbone interact. energy: 0.192 local terms energy: -103.469572 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -29.876 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -314.498866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.498866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.498866 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.146 local terms energy: -103.016068 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -31.903 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -274.824644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.824644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.824644 (E_RNA) where: Base-Base interactions energy: -185.689 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.158 local terms energy: -88.977086 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -212.721973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721973 (E_RNA) where: Base-Base interactions energy: -128.262 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.216 local terms energy: -84.243103 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -112.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.010601 (E_RNA) where: Base-Base interactions energy: -33.370 where: short stacking energy: -33.370 Base-Backbone interact. energy: 1.240 local terms energy: -79.881009 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.857404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857404 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -35.091 Base-Backbone interact. energy: -0.438 local terms energy: -65.727279 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -0.696 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: 221 Temperature: 0.900000 Total energy: -391.685455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685455 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.032 local terms energy: -129.033913 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -389.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.482470 (E_RNA) where: Base-Base interactions energy: -267.438 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.076 local terms energy: -121.968336 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.149 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -380.154796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154796 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.157 local terms energy: -120.207097 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -326.143619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.143619 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.007 local terms energy: -99.558553 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -300.948550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.948550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.948550 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -84.715 Base-Backbone interact. energy: 0.972 local terms energy: -90.796743 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -18.805 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: 221 Temperature: 1.150000 Total energy: -290.649812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.649812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.649812 (E_RNA) where: Base-Base interactions energy: -188.127 where: short stacking energy: -72.535 Base-Backbone interact. energy: -0.810 local terms energy: -101.712533 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -304.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263925 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.067 local terms energy: -100.677426 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -246.599868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.599868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.599868 (E_RNA) where: Base-Base interactions energy: -149.860 where: short stacking energy: -74.885 Base-Backbone interact. energy: 0.104 local terms energy: -96.843106 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -14.728 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -115.703467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.703467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.703467 (E_RNA) where: Base-Base interactions energy: -41.830 where: short stacking energy: -41.830 Base-Backbone interact. energy: 0.602 local terms energy: -74.475892 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -119.308824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.308824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.308824 (E_RNA) where: Base-Base interactions energy: -47.552 where: short stacking energy: -41.786 Base-Backbone interact. energy: 0.625 local terms energy: -72.381121 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -403.327232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.327232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.327232 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.165 local terms energy: -131.035319 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -385.367228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.367228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.367228 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -120.414 Base-Backbone interact. energy: -0.011 local terms energy: -125.867962 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -378.432728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.432728 (E_RNA) where: Base-Base interactions energy: -253.749 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.676 local terms energy: -124.007712 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -346.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.695268 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.004 local terms energy: -119.366917 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.420 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -308.696575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.696575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.696575 (E_RNA) where: Base-Base interactions energy: -203.108 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.109 local terms energy: -105.479401 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -26.220 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -297.409474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.409474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.409474 (E_RNA) where: Base-Base interactions energy: -202.972 where: short stacking energy: -78.104 Base-Backbone interact. energy: 0.371 local terms energy: -94.808049 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -22.091 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -313.902661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.902661 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -91.735 Base-Backbone interact. energy: -0.312 local terms energy: -103.290214 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -250.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.291981 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.164 local terms energy: -78.751518 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -107.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075580 (E_RNA) where: Base-Base interactions energy: -38.486 where: short stacking energy: -38.486 Base-Backbone interact. energy: 6.329 local terms energy: -74.918389 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -7.061 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -109.930436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.930436 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -20.018 Base-Backbone interact. energy: -0.536 local terms energy: -66.583337 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: 8.973 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -409.788403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.788403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788403 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.000 local terms energy: -133.970668 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -380.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084234 (E_RNA) where: Base-Base interactions energy: -257.209 where: short stacking energy: -117.329 Base-Backbone interact. energy: 0.143 local terms energy: -123.018271 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.709591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.709591 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.232 local terms energy: -128.801700 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -322.014944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.014944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.014944 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.143 local terms energy: -101.878321 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -343.078549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.078549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078549 (E_RNA) where: Base-Base interactions energy: -230.155 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.179 local terms energy: -112.744440 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -345.353839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.353839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.353839 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.274 local terms energy: -112.605525 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -309.156656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156656 (E_RNA) where: Base-Base interactions energy: -213.334 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.263 local terms energy: -95.560234 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -314.803969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.803969 (E_RNA) where: Base-Base interactions energy: -205.934 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.104 local terms energy: -108.765811 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -116.202988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.202988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.202988 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -35.023 Base-Backbone interact. energy: 1.558 local terms energy: -71.299538 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -5.229 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -119.024695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024695 (E_RNA) where: Base-Base interactions energy: -44.304 where: short stacking energy: -24.831 Base-Backbone interact. energy: -0.164 local terms energy: -74.557245 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -2.584 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: 224 Temperature: 0.900000 Total energy: -401.283128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.283128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283128 (E_RNA) where: Base-Base interactions energy: -273.992 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.593 local terms energy: -126.698044 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -388.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.641746 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.032 local terms energy: -127.819134 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -378.969742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.969742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969742 (E_RNA) where: Base-Base interactions energy: -256.407 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.711 local terms energy: -121.851804 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -313.944765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.944765 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.105 local terms energy: -105.712328 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -27.461 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: 224 Temperature: 1.100000 Total energy: -360.103842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103842 (E_RNA) where: Base-Base interactions energy: -243.818 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.046 local terms energy: -116.240556 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -331.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.957194 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.390 local terms energy: -102.483023 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.138 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -316.766698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.766698 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -95.719 Base-Backbone interact. energy: 3.319 local terms energy: -102.274242 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -300.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.792965 (E_RNA) where: Base-Base interactions energy: -203.173 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.590 local terms energy: -97.029527 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -121.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.762456 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.756 local terms energy: -73.702502 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -0.357 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -121.670748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670748 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -34.758 Base-Backbone interact. energy: -0.114 local terms energy: -76.145634 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -401.380325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.380325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380325 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.000 local terms energy: -126.978370 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -394.677414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.677414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.677414 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -121.730 Base-Backbone interact. energy: 0.252 local terms energy: -131.868620 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -375.137246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.137246 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.021 local terms energy: -119.414144 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.750 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -386.278189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278189 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.014 local terms energy: -123.641090 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -346.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609885 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.117 local terms energy: -109.562210 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -346.942386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.942386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.942386 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.179 local terms energy: -113.827635 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.695 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -316.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.345321 (E_RNA) where: Base-Base interactions energy: -220.889 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.372 local terms energy: -95.085107 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -297.624799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.624799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.624799 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.597 local terms energy: -95.270716 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -26.557 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -130.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.716032 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -44.111 Base-Backbone interact. energy: 0.165 local terms energy: -83.645059 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -9.212 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -124.759963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.759963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.759963 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -50.055 Base-Backbone interact. energy: 0.408 local terms energy: -63.919152 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -379.913062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.913062 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.159 local terms energy: -116.840894 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.222 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -395.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615484 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.035 local terms energy: -130.886740 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -39.899 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -385.490530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490530 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.318 local terms energy: -126.482937 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.722 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -366.722661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.722661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.722661 (E_RNA) where: Base-Base interactions energy: -249.168 where: short stacking energy: -108.041 Base-Backbone interact. energy: 1.046 local terms energy: -118.601630 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -356.509129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.509129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.509129 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.044 local terms energy: -126.786325 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -314.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.892088 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.004 local terms energy: -109.293886 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -300.597893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.597893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.597893 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.202 local terms energy: -99.166825 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -277.816739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.816739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.816739 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.269 local terms energy: -89.021375 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -118.187217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.187217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.187217 (E_RNA) where: Base-Base interactions energy: -49.137 where: short stacking energy: -39.258 Base-Backbone interact. energy: -1.177 local terms energy: -67.873295 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -1.798 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -112.360537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.360537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.360537 (E_RNA) where: Base-Base interactions energy: -29.656 where: short stacking energy: -29.656 Base-Backbone interact. energy: -1.012 local terms energy: -81.692108 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -387.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975182 (E_RNA) where: Base-Base interactions energy: -264.837 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.004 local terms energy: -123.133672 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -378.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478514 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.007 local terms energy: -126.652820 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -385.689713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689713 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.063 local terms energy: -128.209714 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.725 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -369.111532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.111532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.111532 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -106.142 Base-Backbone interact. energy: -0.000 local terms energy: -124.725129 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -335.526587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526587 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.333 local terms energy: -110.036615 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -24.983 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -333.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852820 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -90.368 Base-Backbone interact. energy: 0.065 local terms energy: -96.402796 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -290.491470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.491470 (E_RNA) where: Base-Base interactions energy: -184.903 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.040 local terms energy: -105.548692 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -228.272788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.272788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.272788 (E_RNA) where: Base-Base interactions energy: -151.329 where: short stacking energy: -64.658 Base-Backbone interact. energy: 0.253 local terms energy: -77.196809 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -115.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729513 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.251 local terms energy: -65.703827 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.874 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -135.914674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.914674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.914674 (E_RNA) where: Base-Base interactions energy: -83.951 where: short stacking energy: -20.348 Base-Backbone interact. energy: 0.917 local terms energy: -52.880682 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: 6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -393.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.742052 (E_RNA) where: Base-Base interactions energy: -260.906 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.006 local terms energy: -132.830084 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.203 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -370.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492862 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.004 local terms energy: -113.609244 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -373.961485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.961485 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.021 local terms energy: -122.299065 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -373.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660164 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.642 local terms energy: -115.478072 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -350.634390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.634390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.634390 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.593 local terms energy: -120.841699 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.173 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -263.782494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.782494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.782494 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.625 local terms energy: -87.371169 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -307.466554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.466554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466554 (E_RNA) where: Base-Base interactions energy: -210.918 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.214 local terms energy: -96.334299 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -226.952822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.952822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.952822 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.735 local terms energy: -88.809666 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -127.968929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.968929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.968929 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -37.639 Base-Backbone interact. energy: -0.314 local terms energy: -78.248700 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -108.875005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.875005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875005 (E_RNA) where: Base-Base interactions energy: -34.678 where: short stacking energy: -34.678 Base-Backbone interact. energy: 1.160 local terms energy: -75.356883 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -393.931032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.931032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931032 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.289 local terms energy: -129.345160 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -38.320 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -377.029094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029094 (E_RNA) where: Base-Base interactions energy: -254.093 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.034 local terms energy: -122.902236 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -388.010306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.010306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.010306 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.007 local terms energy: -120.789748 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -335.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.235881 (E_RNA) where: Base-Base interactions energy: -214.645 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.809 local terms energy: -119.782635 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -378.826855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.826855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.826855 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.005 local terms energy: -118.656232 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -297.489020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.489020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.489020 (E_RNA) where: Base-Base interactions energy: -211.942 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.211 local terms energy: -85.336496 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -276.127090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127090 (E_RNA) where: Base-Base interactions energy: -181.665 where: short stacking energy: -78.964 Base-Backbone interact. energy: -0.118 local terms energy: -94.344402 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.879 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -111.408342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.408342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.408342 (E_RNA) where: Base-Base interactions energy: -29.326 where: short stacking energy: -24.125 Base-Backbone interact. energy: -0.121 local terms energy: -81.961370 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -219.182054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.182054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182054 (E_RNA) where: Base-Base interactions energy: -121.679 where: short stacking energy: -61.469 Base-Backbone interact. energy: 0.044 local terms energy: -97.546924 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -112.798599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798599 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.393 local terms energy: -70.057920 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -390.250101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250101 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.184 local terms energy: -133.589961 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -384.173847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.173847 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.062 local terms energy: -125.496550 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.682 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -373.687574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687574 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -122.424 Base-Backbone interact. energy: 0.036 local terms energy: -117.621880 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -378.211848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.211848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.211848 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.450 local terms energy: -121.253220 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -366.023684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.023684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.023684 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.003 local terms energy: -111.230627 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -37.169 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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -317.516038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516038 (E_RNA) where: Base-Base interactions energy: -211.180 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.350 local terms energy: -105.985607 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -277.758551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.758551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.758551 (E_RNA) where: Base-Base interactions energy: -188.827 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.080 local terms energy: -88.851838 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -125.315776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.315776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315776 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -31.463 Base-Backbone interact. energy: 0.587 local terms energy: -72.904215 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -205.922196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.922196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.922196 (E_RNA) where: Base-Base interactions energy: -134.884 where: short stacking energy: -67.540 Base-Backbone interact. energy: 0.645 local terms energy: -71.683765 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.279450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.279450 (E_RNA) where: Base-Base interactions energy: -39.194 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.281 local terms energy: -63.804285 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -389.653222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.653222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.653222 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.001 local terms energy: -125.333106 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -384.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.247759 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -118.471 Base-Backbone interact. energy: -1.003 local terms energy: -120.501951 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.213 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -375.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.150486 (E_RNA) where: Base-Base interactions energy: -254.529 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.005 local terms energy: -120.616191 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.448 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -372.679016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.679016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.679016 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.003 local terms energy: -112.540243 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -361.407984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.407984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407984 (E_RNA) where: Base-Base interactions energy: -241.103 where: short stacking energy: -103.425 Base-Backbone interact. energy: 0.629 local terms energy: -120.934200 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -295.098362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.098362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.098362 (E_RNA) where: Base-Base interactions energy: -198.414 where: short stacking energy: -87.416 Base-Backbone interact. energy: 0.998 local terms energy: -97.683039 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -21.705 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -295.370700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.370700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.370700 (E_RNA) where: Base-Base interactions energy: -184.492 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.489 local terms energy: -110.389310 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -215.163192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.163192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.163192 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -57.462 Base-Backbone interact. energy: -2.378 local terms energy: -83.978127 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -113.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.862766 (E_RNA) where: Base-Base interactions energy: -51.781 where: short stacking energy: -29.893 Base-Backbone interact. energy: 0.610 local terms energy: -62.692049 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 5.250 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -106.336962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336962 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -30.736 Base-Backbone interact. energy: 0.715 local terms energy: -72.342142 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -391.101607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.101607 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.694 local terms energy: -130.749358 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -36.930 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -385.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572209 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.026 local terms energy: -129.991911 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -364.894145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.894145 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.096 local terms energy: -116.405818 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.995 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -374.701254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701254 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.264 local terms energy: -124.519178 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -367.364846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.364846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.364846 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.186 local terms energy: -114.999931 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -319.339857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339857 (E_RNA) where: Base-Base interactions energy: -224.497 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.808 local terms energy: -94.034759 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -283.367319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.367319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367319 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -73.765 Base-Backbone interact. energy: 1.265 local terms energy: -80.231493 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -25.312 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -218.980114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980114 (E_RNA) where: Base-Base interactions energy: -128.058 where: short stacking energy: -44.528 Base-Backbone interact. energy: -0.124 local terms energy: -90.798776 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -112.629718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.629718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.629718 (E_RNA) where: Base-Base interactions energy: -37.560 where: short stacking energy: -34.506 Base-Backbone interact. energy: 0.456 local terms energy: -75.525364 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: 1.357 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -120.926999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.926999 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -38.979 Base-Backbone interact. energy: 1.075 local terms energy: -59.067012 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -386.956996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.956996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.956996 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.513 local terms energy: -119.904062 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.957 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -379.579341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.579341 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.660 local terms energy: -123.261160 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -387.080604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.080604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.080604 (E_RNA) where: Base-Base interactions energy: -261.446 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.642 local terms energy: -124.993015 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -369.426148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.426148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.426148 (E_RNA) where: Base-Base interactions energy: -243.682 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.042 local terms energy: -125.702127 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -365.363171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.363171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.363171 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.068 local terms energy: -116.602846 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -313.939498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.939498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.939498 (E_RNA) where: Base-Base interactions energy: -211.262 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.719 local terms energy: -101.958348 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -272.485508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.485508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.485508 (E_RNA) where: Base-Base interactions energy: -187.551 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.306 local terms energy: -84.629066 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -218.361270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.361270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.361270 (E_RNA) where: Base-Base interactions energy: -142.000 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.364 local terms energy: -75.998022 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -10.547 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -109.277953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.277953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.277953 (E_RNA) where: Base-Base interactions energy: -36.383 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.234 local terms energy: -72.661078 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -8.899 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -114.184221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184221 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.420 local terms energy: -75.366402 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -392.589208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.589208 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.203 local terms energy: -131.139066 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.130 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -390.283340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.283340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.283340 (E_RNA) where: Base-Base interactions energy: -263.837 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.295 local terms energy: -126.151482 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.349 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -374.224134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.224134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.224134 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.580 local terms energy: -120.173986 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -363.119310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.119310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119310 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.110 local terms energy: -121.046903 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -363.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039354 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.044 local terms energy: -113.682314 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -306.180415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.180415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180415 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.451 local terms energy: -107.725675 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -307.535412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.535412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.535412 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.094 local terms energy: -95.439041 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -212.632323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.632323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.632323 (E_RNA) where: Base-Base interactions energy: -144.494 where: short stacking energy: -59.820 Base-Backbone interact. energy: -0.874 local terms energy: -67.264766 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -124.901750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901750 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -46.507 Base-Backbone interact. energy: -2.225 local terms energy: -72.672426 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.973 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -114.929428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.929428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.929428 (E_RNA) where: Base-Base interactions energy: -58.661 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.465 local terms energy: -55.803434 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 0.182 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -406.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.015700 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.659 local terms energy: -136.728655 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -39.822 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -379.108829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108829 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.219 local terms energy: -120.022712 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -384.068473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068473 (E_RNA) where: Base-Base interactions energy: -258.060 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.564 local terms energy: -125.444787 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -375.768041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.768041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.768041 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.052 local terms energy: -115.159447 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -349.234567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.234567 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -96.308 Base-Backbone interact. energy: 0.811 local terms energy: -120.393476 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -305.746342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.746342 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -87.935 Base-Backbone interact. energy: 3.055 local terms energy: -95.376667 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -22.885 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -293.928973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.928973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.928973 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.320 local terms energy: -91.673597 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -226.177398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.177398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.177398 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.265 local terms energy: -83.269565 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -109.099887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.099887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.099887 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.669 local terms energy: -58.366245 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -1.825 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -108.383447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.383447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.383447 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -33.159 Base-Backbone interact. energy: -1.104 local terms energy: -69.210786 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -388.643900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643900 (E_RNA) where: Base-Base interactions energy: -267.686 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.282 local terms energy: -120.676436 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -380.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809004 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.273 local terms energy: -123.429003 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -381.170435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.170435 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.001 local terms energy: -120.352429 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.875 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -361.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219771 (E_RNA) where: Base-Base interactions energy: -236.890 where: short stacking energy: -104.831 Base-Backbone interact. energy: 1.739 local terms energy: -126.068887 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.385 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -360.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.667878 (E_RNA) where: Base-Base interactions energy: -241.452 where: short stacking energy: -98.848 Base-Backbone interact. energy: 0.279 local terms energy: -119.495429 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -30.702 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -340.228322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.228322 (E_RNA) where: Base-Base interactions energy: -245.952 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.475 local terms energy: -93.802270 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -226.423210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.423210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423210 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -60.386 Base-Backbone interact. energy: -1.091 local terms energy: -84.003490 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -272.388259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.388259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.388259 (E_RNA) where: Base-Base interactions energy: -178.855 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.010 local terms energy: -93.523243 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -18.469 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -113.852569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.852569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.852569 (E_RNA) where: Base-Base interactions energy: -59.450 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.204 local terms energy: -54.198688 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -112.233267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.233267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.233267 (E_RNA) where: Base-Base interactions energy: -37.298 where: short stacking energy: -31.279 Base-Backbone interact. energy: -1.734 local terms energy: -73.201486 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -399.146953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.146953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146953 (E_RNA) where: Base-Base interactions energy: -270.119 where: short stacking energy: -125.089 Base-Backbone interact. energy: 0.390 local terms energy: -129.417022 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.200221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200221 (E_RNA) where: Base-Base interactions energy: -268.036 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.033 local terms energy: -120.131485 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -378.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233200 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.001 local terms energy: -118.904248 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.113 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -357.402773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.402773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.402773 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.001 local terms energy: -116.066367 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.284 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -352.015204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.015204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.015204 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.035 local terms energy: -103.370038 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -215.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.013887 (E_RNA) where: Base-Base interactions energy: -127.268 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.159 local terms energy: -87.586753 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -322.997657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.997657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997657 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.653 local terms energy: -100.850320 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -269.038779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.038779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.038779 (E_RNA) where: Base-Base interactions energy: -178.294 where: short stacking energy: -78.383 Base-Backbone interact. energy: 0.133 local terms energy: -90.878522 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -118.547201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.547201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.547201 (E_RNA) where: Base-Base interactions energy: -51.766 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.305 local terms energy: -66.475873 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -3.832 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -115.399027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.399027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.399027 (E_RNA) where: Base-Base interactions energy: -49.341 where: short stacking energy: -31.019 Base-Backbone interact. energy: -0.490 local terms energy: -65.568552 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -388.474554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.474554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.474554 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.003 local terms energy: -126.404310 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -35.212 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -391.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300717 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.816 local terms energy: -125.804044 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -374.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.901836 (E_RNA) where: Base-Base interactions energy: -263.871 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.066 local terms energy: -110.965138 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -13.024 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -375.626530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626530 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.874 local terms energy: -117.069219 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -357.439379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.439379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.439379 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.531 local terms energy: -109.876818 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -234.757206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757206 (E_RNA) where: Base-Base interactions energy: -137.973 where: short stacking energy: -69.223 Base-Backbone interact. energy: -0.741 local terms energy: -96.043341 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -281.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.105592 (E_RNA) where: Base-Base interactions energy: -189.060 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.038 local terms energy: -92.007340 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -20.988 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -300.999808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.999808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999808 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.995 local terms energy: -93.076335 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -125.836802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.836802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.836802 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -43.647 Base-Backbone interact. energy: 0.610 local terms energy: -76.916071 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -111.817282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.817282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.817282 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.197 local terms energy: -71.698439 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -396.962639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962639 (E_RNA) where: Base-Base interactions energy: -267.612 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.000 local terms energy: -129.350069 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -34.012 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -396.687308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.687308 (E_RNA) where: Base-Base interactions energy: -259.459 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.005 local terms energy: -137.222861 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -367.108506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108506 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.001 local terms energy: -121.000577 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -368.201090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.201090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201090 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.001 local terms energy: -120.067544 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.225 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -369.256436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.256436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.256436 (E_RNA) where: Base-Base interactions energy: -247.345 where: short stacking energy: -106.902 Base-Backbone interact. energy: 1.169 local terms energy: -123.080219 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -296.906897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.906897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.906897 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.141 local terms energy: -98.245516 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -261.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929616 (E_RNA) where: Base-Base interactions energy: -163.922 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.087 local terms energy: -97.920561 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -23.099 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -308.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.272639 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -76.334 Base-Backbone interact. energy: 0.354 local terms energy: -100.585231 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -115.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.573811 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -34.271 Base-Backbone interact. energy: 0.327 local terms energy: -78.507731 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -112.442820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.442820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.442820 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -37.327 Base-Backbone interact. energy: -1.227 local terms energy: -59.840204 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -396.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318745 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -121.162 Base-Backbone interact. energy: 0.200 local terms energy: -125.243737 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -371.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.824155 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.307 local terms energy: -120.404773 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -367.002460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.002460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.002460 (E_RNA) where: Base-Base interactions energy: -247.709 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.056 local terms energy: -119.237554 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -363.602813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.602813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.602813 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.559 local terms energy: -116.757117 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -367.910536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.910536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.910536 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.643 local terms energy: -112.212551 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -290.490311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.490311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.490311 (E_RNA) where: Base-Base interactions energy: -196.350 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.151 local terms energy: -93.988655 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -318.834093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834093 (E_RNA) where: Base-Base interactions energy: -218.424 where: short stacking energy: -82.035 Base-Backbone interact. energy: -0.145 local terms energy: -100.264792 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -23.401 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -236.346743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.346743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.346743 (E_RNA) where: Base-Base interactions energy: -153.340 where: short stacking energy: -66.814 Base-Backbone interact. energy: 0.216 local terms energy: -83.222595 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -123.947145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.947145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.947145 (E_RNA) where: Base-Base interactions energy: -61.253 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.508 local terms energy: -62.186203 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -103.671673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.671673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.671673 (E_RNA) where: Base-Base interactions energy: -40.597 where: short stacking energy: -40.597 Base-Backbone interact. energy: 1.928 local terms energy: -65.002327 where: bonds (distance) C4'-P energy: -9.048 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -395.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626917 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.256 local terms energy: -124.200248 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -388.137845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137845 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.014 local terms energy: -128.145039 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -383.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813565 (E_RNA) where: Base-Base interactions energy: -263.358 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.002 local terms energy: -120.453892 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -371.489369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489369 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.113 local terms energy: -117.900877 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -365.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598943 (E_RNA) where: Base-Base interactions energy: -256.079 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.015 local terms energy: -109.504981 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.881 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -311.778975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.778975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.778975 (E_RNA) where: Base-Base interactions energy: -216.999 where: short stacking energy: -88.134 Base-Backbone interact. energy: -1.326 local terms energy: -93.453792 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -294.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.770185 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.350 local terms energy: -91.068212 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -228.600419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600419 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.282 local terms energy: -81.189649 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -13.337 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -139.067745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.067745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067745 (E_RNA) where: Base-Base interactions energy: -77.295 where: short stacking energy: -43.061 Base-Backbone interact. energy: 0.083 local terms energy: -61.856216 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -0.577 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -122.373808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.373808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.373808 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.694 local terms energy: -73.804800 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -388.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.727610 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.002 local terms energy: -122.563996 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -381.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677964 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.267 local terms energy: -124.497207 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -34.258 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -371.715196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.715196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715196 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -110.002 Base-Backbone interact. energy: -0.000 local terms energy: -115.595379 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -33.306 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -368.278852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.278852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.278852 (E_RNA) where: Base-Base interactions energy: -246.510 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.075 local terms energy: -121.693757 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.514 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -316.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.885111 (E_RNA) where: Base-Base interactions energy: -216.769 where: short stacking energy: -90.846 Base-Backbone interact. energy: 0.090 local terms energy: -100.205823 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -358.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866482 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.653 local terms energy: -112.858363 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -276.790439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790439 (E_RNA) where: Base-Base interactions energy: -181.819 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.858 local terms energy: -94.113509 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -230.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.607898 (E_RNA) where: Base-Base interactions energy: -135.758 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.482 local terms energy: -94.367195 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -120.228747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.228747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.228747 (E_RNA) where: Base-Base interactions energy: -50.308 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.070 local terms energy: -69.850543 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -112.514457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.514457 (E_RNA) where: Base-Base interactions energy: -43.446 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.023 local terms energy: -69.045541 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.980 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -392.716566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716566 (E_RNA) where: Base-Base interactions energy: -264.333 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.578 local terms energy: -127.806312 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -384.482597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.482597 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.347 local terms energy: -124.344878 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -378.622099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.622099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.622099 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -112.435 Base-Backbone interact. energy: -1.150 local terms energy: -127.042014 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -374.734732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734732 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.107 local terms energy: -129.080561 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -301.436258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.436258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.436258 (E_RNA) where: Base-Base interactions energy: -200.956 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.718 local terms energy: -99.762034 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -18.357 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: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -345.858089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.858089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858089 (E_RNA) where: Base-Base interactions energy: -231.620 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.002 local terms energy: -114.235563 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -275.244697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.244697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.244697 (E_RNA) where: Base-Base interactions energy: -178.351 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.035 local terms energy: -96.859033 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -244.020731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020731 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -70.359 Base-Backbone interact. energy: 3.230 local terms energy: -89.835123 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -115.073154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.073154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.073154 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -34.058 Base-Backbone interact. energy: 0.788 local terms energy: -81.803547 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -104.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.532150 (E_RNA) where: Base-Base interactions energy: -32.847 where: short stacking energy: -22.933 Base-Backbone interact. energy: -1.575 local terms energy: -70.109452 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: 2.027 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -391.093807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.093807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.093807 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.131 local terms energy: -120.777722 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -389.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.323810 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.061 local terms energy: -123.379166 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -381.235291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.235291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.235291 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.049 local terms energy: -119.587619 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -356.303217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.303217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.303217 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.001 local terms energy: -113.807097 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -344.216917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.216917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.216917 (E_RNA) where: Base-Base interactions energy: -235.336 where: short stacking energy: -102.786 Base-Backbone interact. energy: 0.013 local terms energy: -108.894155 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -309.273829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273829 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.046 local terms energy: -103.045029 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -27.055 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -281.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.185616 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.608 local terms energy: -96.144158 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -252.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.063142 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.926 local terms energy: -82.516228 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -133.533319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.533319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.533319 (E_RNA) where: Base-Base interactions energy: -59.804 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.199 local terms energy: -73.529712 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -110.200817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.200817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.200817 (E_RNA) where: Base-Base interactions energy: -33.283 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.252 local terms energy: -76.665665 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -392.669711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.669711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.669711 (E_RNA) where: Base-Base interactions energy: -272.748 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.013 local terms energy: -119.908350 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -18.634 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -377.272752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272752 (E_RNA) where: Base-Base interactions energy: -253.837 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.363 local terms energy: -123.072553 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -19.585 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -368.077299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.077299 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -108.652 Base-Backbone interact. energy: -0.056 local terms energy: -118.882394 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.106 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -371.280915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.280915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.280915 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -117.305 Base-Backbone interact. energy: 0.429 local terms energy: -119.615714 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -353.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.936554 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -108.224 Base-Backbone interact. energy: 0.238 local terms energy: -116.979936 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -303.920653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920653 (E_RNA) where: Base-Base interactions energy: -199.162 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.511 local terms energy: -104.247392 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -283.976835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.976835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.976835 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.018 local terms energy: -103.175440 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -241.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870984 (E_RNA) where: Base-Base interactions energy: -165.084 where: short stacking energy: -61.940 Base-Backbone interact. energy: 0.011 local terms energy: -76.797364 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -11.025 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -121.113298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.113298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.113298 (E_RNA) where: Base-Base interactions energy: -41.740 where: short stacking energy: -40.056 Base-Backbone interact. energy: -2.400 local terms energy: -76.973673 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -113.825563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.825563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.825563 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.581 local terms energy: -62.372160 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -390.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.402554 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.009 local terms energy: -124.247382 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.107 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -379.914203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914203 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.188 local terms energy: -124.044955 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -371.232792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.232792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.232792 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.127 local terms energy: -117.549887 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -367.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796639 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.002 local terms energy: -117.041037 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -358.987666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.987666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.987666 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.005 local terms energy: -117.418018 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.190 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -315.383400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.383400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383400 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.269 local terms energy: -102.441267 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -24.188 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -229.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.706092 (E_RNA) where: Base-Base interactions energy: -146.358 where: short stacking energy: -63.121 Base-Backbone interact. energy: 0.266 local terms energy: -83.614315 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -12.980 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -274.340851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340851 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.151 local terms energy: -87.152300 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -105.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.917212 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.266 local terms energy: -69.659752 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -128.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.804247 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -33.670 Base-Backbone interact. energy: -0.317 local terms energy: -81.741023 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -13.386 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -395.732650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.732650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.732650 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.204 local terms energy: -128.298591 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.781 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -379.320173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.320173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.320173 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.151 local terms energy: -118.674157 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -378.489574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489574 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -116.156 Base-Backbone interact. energy: -1.104 local terms energy: -126.937749 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.087 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -370.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.320278 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.613 local terms energy: -114.177448 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -366.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.039037 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -106.096 Base-Backbone interact. energy: -0.008 local terms energy: -125.874558 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -303.594306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.594306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.594306 (E_RNA) where: Base-Base interactions energy: -202.868 where: short stacking energy: -86.415 Base-Backbone interact. energy: 0.431 local terms energy: -101.157132 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -231.378337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.378337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.378337 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.048 local terms energy: -100.282957 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -259.543090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543090 (E_RNA) where: Base-Base interactions energy: -166.765 where: short stacking energy: -73.263 Base-Backbone interact. energy: 0.135 local terms energy: -92.913401 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -137.237217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.237217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.237217 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -48.268 Base-Backbone interact. energy: -0.174 local terms energy: -72.474171 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -5.869 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -112.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.481170 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -32.649 Base-Backbone interact. energy: 0.364 local terms energy: -70.271479 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -15.081 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -380.427170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.427170 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.133 local terms energy: -122.604412 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -386.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.919062 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.779 local terms energy: -125.132567 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -382.371399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.371399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371399 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.072 local terms energy: -123.388716 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -376.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284003 (E_RNA) where: Base-Base interactions energy: -250.806 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.041 local terms energy: -125.436892 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.003 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -357.593777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.593777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.593777 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -110.281 Base-Backbone interact. energy: -1.492 local terms energy: -107.011508 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -9.565 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -330.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.773743 (E_RNA) where: Base-Base interactions energy: -219.651 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.616 local terms energy: -110.506486 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -24.388 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -238.086481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086481 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -64.055 Base-Backbone interact. energy: -1.042 local terms energy: -86.611959 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -224.673007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.673007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.673007 (E_RNA) where: Base-Base interactions energy: -139.874 where: short stacking energy: -62.792 Base-Backbone interact. energy: -0.257 local terms energy: -84.541651 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -17.388 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -113.503368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.503368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.503368 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -25.807 Base-Backbone interact. energy: 0.932 local terms energy: -66.757377 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -104.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.393283 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.405 local terms energy: -61.997156 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -389.176410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.176410 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.067 local terms energy: -129.355902 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.389 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -392.780105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.780105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.780105 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.002 local terms energy: -123.386443 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -384.072110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072110 (E_RNA) where: Base-Base interactions energy: -253.454 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.005 local terms energy: -130.613214 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.451 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -357.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.993546 (E_RNA) where: Base-Base interactions energy: -247.971 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.695 local terms energy: -109.327166 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.736 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: 249 Temperature: 1.100000 Total energy: -359.532258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.532258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532258 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.404 local terms energy: -110.333664 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -315.440110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.440110 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -80.332 Base-Backbone interact. energy: -1.217 local terms energy: -99.021453 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -224.203344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203344 (E_RNA) where: Base-Base interactions energy: -137.625 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.169 local terms energy: -86.409063 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -10.686 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -253.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595218 (E_RNA) where: Base-Base interactions energy: -172.144 where: short stacking energy: -71.220 Base-Backbone interact. energy: 1.197 local terms energy: -82.648243 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -108.623520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.623520 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.270 local terms energy: -72.627841 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -121.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508274 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.312 local terms energy: -80.351475 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -392.485020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.485020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.485020 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.593 local terms energy: -123.437426 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.905 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -388.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988215 (E_RNA) where: Base-Base interactions energy: -266.401 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.008 local terms energy: -122.579402 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -394.649244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649244 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.073 local terms energy: -120.047339 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -360.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.951363 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.044 local terms energy: -128.784101 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.315 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.557257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557257 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.104 local terms energy: -123.692024 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.743 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: 250 Temperature: 1.150000 Total energy: -323.155382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155382 (E_RNA) where: Base-Base interactions energy: -214.707 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.342 local terms energy: -108.106503 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -265.141397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141397 (E_RNA) where: Base-Base interactions energy: -169.859 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.770 local terms energy: -94.512600 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -18.990 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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -206.655249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.655249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.655249 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -58.599 Base-Backbone interact. energy: 2.800 local terms energy: -84.211636 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -9.447 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -117.161402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.161402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.161402 (E_RNA) where: Base-Base interactions energy: -43.960 where: short stacking energy: -43.960 Base-Backbone interact. energy: -0.189 local terms energy: -73.012635 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -11.000 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -132.423445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.423445 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.859 local terms energy: -77.688247 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -392.678525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.678525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.678525 (E_RNA) where: Base-Base interactions energy: -266.158 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.414 local terms energy: -126.106806 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -389.159104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.159104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.159104 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.044 local terms energy: -127.361158 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -372.090134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090134 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.351 local terms energy: -116.433854 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -35.634 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -383.880004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880004 (E_RNA) where: Base-Base interactions energy: -254.206 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.503 local terms energy: -129.170804 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.057 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -355.716149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.716149 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.021 local terms energy: -112.652825 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -334.657865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.657865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.657865 (E_RNA) where: Base-Base interactions energy: -224.458 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.127 local terms energy: -110.073355 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -238.031653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.031653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.031653 (E_RNA) where: Base-Base interactions energy: -149.730 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.241 local terms energy: -88.060981 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -195.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.172788 (E_RNA) where: Base-Base interactions energy: -113.177 where: short stacking energy: -55.367 Base-Backbone interact. energy: -0.566 local terms energy: -81.429619 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -8.995 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734410 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -27.924 Base-Backbone interact. energy: 0.615 local terms energy: -79.268207 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -112.356997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.356997 (E_RNA) where: Base-Base interactions energy: -30.452 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.334 local terms energy: -81.571097 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -393.872380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.872380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872380 (E_RNA) where: Base-Base interactions energy: -268.721 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.001 local terms energy: -125.150289 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.415 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -397.872658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872658 (E_RNA) where: Base-Base interactions energy: -265.732 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.908 local terms energy: -131.232274 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -380.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853434 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.558 local terms energy: -126.891091 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -366.290019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.290019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.290019 (E_RNA) where: Base-Base interactions energy: -249.421 where: short stacking energy: -109.473 Base-Backbone interact. energy: -1.563 local terms energy: -115.305686 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.115 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -360.155108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.155108 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.041 local terms energy: -116.661695 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -321.511496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.511496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.511496 (E_RNA) where: Base-Base interactions energy: -206.376 where: short stacking energy: -74.891 Base-Backbone interact. energy: -1.648 local terms energy: -113.488021 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -202.379033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379033 (E_RNA) where: Base-Base interactions energy: -121.086 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.652 local terms energy: -80.640911 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -226.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.068467 (E_RNA) where: Base-Base interactions energy: -149.939 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.805 local terms energy: -76.934639 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -10.415 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -116.654723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.654723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.654723 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.402 local terms energy: -66.701339 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -101.911393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.911393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.911393 (E_RNA) where: Base-Base interactions energy: -33.645 where: short stacking energy: -20.081 Base-Backbone interact. energy: -0.245 local terms energy: -68.022100 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -392.001507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.001507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001507 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.498 local terms energy: -126.056834 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -16.749 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -383.305278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.305278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305278 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.001 local terms energy: -124.020602 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.378 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -382.516039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.516039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.516039 (E_RNA) where: Base-Base interactions energy: -252.339 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.919 local terms energy: -129.257442 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.604 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -372.399604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.399604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.399604 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.014 local terms energy: -124.411474 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -353.318381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.318381 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.603 local terms energy: -118.623622 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -315.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231557 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.975 local terms energy: -105.996773 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.941 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -229.699715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.699715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.699715 (E_RNA) where: Base-Base interactions energy: -153.580 where: short stacking energy: -62.438 Base-Backbone interact. energy: 0.204 local terms energy: -76.323762 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -11.614 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -233.885605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.885605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.885605 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.382 local terms energy: -85.548855 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -124.534316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534316 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -37.725 Base-Backbone interact. energy: 0.599 local terms energy: -85.200167 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -6.762 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -114.953450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.953450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.953450 (E_RNA) where: Base-Base interactions energy: -44.313 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.433 local terms energy: -70.207168 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -391.790318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.790318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.790318 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.001 local terms energy: -130.109833 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.197840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.197840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.197840 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.786 local terms energy: -114.240840 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -377.363689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.363689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363689 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.258 local terms energy: -118.778935 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.561 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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -370.872896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.872896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.872896 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -113.483 Base-Backbone interact. energy: -0.022 local terms energy: -119.840031 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -359.118430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.118430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118430 (E_RNA) where: Base-Base interactions energy: -239.878 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.178 local terms energy: -119.062325 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -313.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.041761 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.284 local terms energy: -89.023089 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -27.564 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -228.989606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.989606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.989606 (E_RNA) where: Base-Base interactions energy: -132.828 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.115 local terms energy: -96.046246 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -9.190 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -223.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359504 (E_RNA) where: Base-Base interactions energy: -141.451 where: short stacking energy: -56.946 Base-Backbone interact. energy: -3.759 local terms energy: -78.148766 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -11.110 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -111.613978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.613978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.613978 (E_RNA) where: Base-Base interactions energy: -47.270 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.527 local terms energy: -63.816432 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -3.985 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -115.587685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.587685 (E_RNA) where: Base-Base interactions energy: -37.942 where: short stacking energy: -34.229 Base-Backbone interact. energy: -1.455 local terms energy: -76.190212 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -391.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.012437 (E_RNA) where: Base-Base interactions energy: -266.208 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.000 local terms energy: -124.804177 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -392.698336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.698336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.698336 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.213 local terms energy: -132.618678 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -379.630290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.630290 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.007 local terms energy: -118.458631 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -371.481467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481467 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.844 local terms energy: -120.415245 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -355.350201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.350201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350201 (E_RNA) where: Base-Base interactions energy: -242.138 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.003 local terms energy: -113.209123 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -325.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.302772 (E_RNA) where: Base-Base interactions energy: -219.419 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.346 local terms energy: -105.537176 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -26.403 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -218.089653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.089653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.089653 (E_RNA) where: Base-Base interactions energy: -130.812 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.926 local terms energy: -86.352216 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -230.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.803552 (E_RNA) where: Base-Base interactions energy: -145.423 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.579 local terms energy: -84.801389 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -113.309980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.309980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309980 (E_RNA) where: Base-Base interactions energy: -38.190 where: short stacking energy: -27.570 Base-Backbone interact. energy: -0.694 local terms energy: -74.425719 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -114.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125297 (E_RNA) where: Base-Base interactions energy: -38.316 where: short stacking energy: -37.722 Base-Backbone interact. energy: -1.101 local terms energy: -74.707868 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -395.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.385288 (E_RNA) where: Base-Base interactions energy: -271.347 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.048 local terms energy: -123.990379 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -390.449028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.449028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449028 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.418 local terms energy: -125.715849 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -39.501 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -384.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818860 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -116.104 Base-Backbone interact. energy: 0.110 local terms energy: -128.158274 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -379.522397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.522397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.522397 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.016 local terms energy: -122.400043 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.989 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -359.621198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.621198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.621198 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.013 local terms energy: -116.599828 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -327.369761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.369761 (E_RNA) where: Base-Base interactions energy: -213.777 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.130 local terms energy: -113.462726 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -246.930842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.930842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.930842 (E_RNA) where: Base-Base interactions energy: -160.630 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.131 local terms energy: -86.170157 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -212.223258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.223258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.223258 (E_RNA) where: Base-Base interactions energy: -135.075 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.242 local terms energy: -76.906399 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -8.541 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -104.746154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.746154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.746154 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.755 local terms energy: -64.391336 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: 8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -113.879988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.879988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.879988 (E_RNA) where: Base-Base interactions energy: -46.343 where: short stacking energy: -40.739 Base-Backbone interact. energy: -0.469 local terms energy: -67.068231 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -409.450072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.450072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450072 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -126.480 Base-Backbone interact. energy: -1.293 local terms energy: -133.691576 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.017 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -382.466239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.466239 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -121.044 Base-Backbone interact. energy: 0.431 local terms energy: -122.313316 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.886 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -383.723707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.723707 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.191 local terms energy: -119.253952 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -364.706121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.706121 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.045 local terms energy: -118.276806 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -358.838346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.838346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838346 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -113.090 Base-Backbone interact. energy: -0.009 local terms energy: -113.137222 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -316.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.936627 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.103 local terms energy: -95.976681 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -295.098425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.098425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.098425 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.120 local terms energy: -102.998886 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -242.395662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.395662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.395662 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.232 local terms energy: -89.354472 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -106.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021161 (E_RNA) where: Base-Base interactions energy: -45.836 where: short stacking energy: -32.927 Base-Backbone interact. energy: -1.361 local terms energy: -58.823426 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 6.096 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -100.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.378430 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.142 local terms energy: -60.999309 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -1.741 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -391.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217072 (E_RNA) where: Base-Base interactions energy: -266.397 where: short stacking energy: -125.683 Base-Backbone interact. energy: 0.162 local terms energy: -124.981834 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.048723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048723 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.737 local terms energy: -119.540319 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -16.426 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -377.611469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611469 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.017 local terms energy: -123.146346 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.631 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -383.919076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.919076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919076 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.004 local terms energy: -118.755453 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -361.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607889 (E_RNA) where: Base-Base interactions energy: -241.090 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.243 local terms energy: -120.275407 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -329.431307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431307 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -95.041 Base-Backbone interact. energy: -0.427 local terms energy: -101.753548 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -289.663713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663713 (E_RNA) where: Base-Base interactions energy: -192.744 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.303 local terms energy: -96.616625 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -243.654816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.654816 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.426 local terms energy: -95.690708 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -112.166509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.166509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.166509 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -40.667 Base-Backbone interact. energy: 0.523 local terms energy: -71.711647 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.097 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -115.963806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.963806 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -30.131 Base-Backbone interact. energy: -0.667 local terms energy: -66.276479 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: 6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -387.067838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.067838 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.000 local terms energy: -123.373906 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.386 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -380.421804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.421804 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.059 local terms energy: -125.962370 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -376.726292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.726292 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.002 local terms energy: -119.531624 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -375.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.071778 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -109.760 Base-Backbone interact. energy: 1.237 local terms energy: -128.997344 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -360.626650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.626650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626650 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.012 local terms energy: -111.321556 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -30.383 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -307.698218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.698218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.698218 (E_RNA) where: Base-Base interactions energy: -199.092 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.278 local terms energy: -108.328769 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.910 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -299.228699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.228699 (E_RNA) where: Base-Base interactions energy: -199.123 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.069 local terms energy: -100.036963 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -207.881789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.881789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.881789 (E_RNA) where: Base-Base interactions energy: -129.086 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.267 local terms energy: -78.529237 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -116.769273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.769273 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.093 local terms energy: -68.563045 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.015584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.015584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.015584 (E_RNA) where: Base-Base interactions energy: -36.964 where: short stacking energy: -24.420 Base-Backbone interact. energy: -0.362 local terms energy: -73.690552 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -10.517 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -394.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.310756 (E_RNA) where: Base-Base interactions energy: -276.371 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.075 local terms energy: -117.865410 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.852 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -395.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172798 (E_RNA) where: Base-Base interactions energy: -269.329 where: short stacking energy: -125.263 Base-Backbone interact. energy: -1.249 local terms energy: -124.594868 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.994 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -377.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876793 (E_RNA) where: Base-Base interactions energy: -258.035 where: short stacking energy: -113.878 Base-Backbone interact. energy: 0.670 local terms energy: -120.511035 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.604 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -370.631676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.631676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631676 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.009 local terms energy: -120.110109 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -351.391669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.391669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391669 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.153 local terms energy: -114.390892 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -286.288143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.288143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.288143 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.242 local terms energy: -86.938394 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -19.505 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -251.811943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.811943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.811943 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.896 local terms energy: -90.685650 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -17.238 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -221.814396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.814396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.814396 (E_RNA) where: Base-Base interactions energy: -147.037 where: short stacking energy: -58.634 Base-Backbone interact. energy: 1.037 local terms energy: -75.813610 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -7.950 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -121.249770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.249770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249770 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -47.391 Base-Backbone interact. energy: -0.371 local terms energy: -73.457457 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -7.149 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -113.554092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.554092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.554092 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -35.706 Base-Backbone interact. energy: 0.262 local terms energy: -72.721782 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -394.252969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.252969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.252969 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.721 local terms energy: -129.642007 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.262 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.386845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.386845 (E_RNA) where: Base-Base interactions energy: -266.797 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.014 local terms energy: -120.575860 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -383.958741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958741 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.373 local terms energy: -120.658269 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -371.449407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.449407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.449407 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -112.247 Base-Backbone interact. energy: -1.040 local terms energy: -113.603698 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -348.717673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.717673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.717673 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.192 local terms energy: -108.805706 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -318.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.295870 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.311 local terms energy: -101.381506 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -236.533896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.533896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.533896 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -74.065 Base-Backbone interact. energy: 0.083 local terms energy: -85.223707 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.971 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -214.480887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.480887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.480887 (E_RNA) where: Base-Base interactions energy: -134.178 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.504 local terms energy: -79.798484 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -114.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.869180 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -41.211 Base-Backbone interact. energy: 2.652 local terms energy: -72.946624 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -132.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.515453 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.439 local terms energy: -67.607812 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -397.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.569822 (E_RNA) where: Base-Base interactions energy: -269.861 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.818 local terms energy: -126.890314 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -377.359570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.359570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.359570 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -113.399 Base-Backbone interact. energy: -1.926 local terms energy: -123.226503 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -36.201 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -369.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.190935 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.051 local terms energy: -116.083074 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -380.956246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956246 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -118.023 Base-Backbone interact. energy: -0.171 local terms energy: -121.235681 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.106 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -341.168750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.168750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.168750 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.373 local terms energy: -114.916781 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -332.279361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.279361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.279361 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.106 local terms energy: -104.974649 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -29.947 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -234.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.986234 (E_RNA) where: Base-Base interactions energy: -145.161 where: short stacking energy: -64.441 Base-Backbone interact. energy: 0.057 local terms energy: -89.882622 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -212.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.194447 (E_RNA) where: Base-Base interactions energy: -137.818 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.610 local terms energy: -73.766069 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -113.708152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.708152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.708152 (E_RNA) where: Base-Base interactions energy: -36.983 where: short stacking energy: -36.983 Base-Backbone interact. energy: 0.005 local terms energy: -76.729832 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -2.054 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -102.328855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.328855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328855 (E_RNA) where: Base-Base interactions energy: -39.846 where: short stacking energy: -36.104 Base-Backbone interact. energy: -0.253 local terms energy: -62.230305 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: 0.084 tors. eta vs tors. theta energy: 1.260 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: 263 Temperature: 0.900000 Total energy: -392.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653773 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.004 local terms energy: -121.501773 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -385.425316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425316 (E_RNA) where: Base-Base interactions energy: -268.215 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.599 local terms energy: -116.611266 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -381.930471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.930471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.930471 (E_RNA) where: Base-Base interactions energy: -262.444 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.001 local terms energy: -119.485858 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -372.318024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.318024 (E_RNA) where: Base-Base interactions energy: -255.115 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.443 local terms energy: -116.760078 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -350.980867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980867 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.111 local terms energy: -122.457569 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.403 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -305.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.406726 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -82.284 Base-Backbone interact. energy: -0.167 local terms energy: -105.387568 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -242.452176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.452176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.452176 (E_RNA) where: Base-Base interactions energy: -150.851 where: short stacking energy: -73.452 Base-Backbone interact. energy: 0.697 local terms energy: -92.297693 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -208.458088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.458088 (E_RNA) where: Base-Base interactions energy: -135.340 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.132 local terms energy: -72.986149 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -140.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.827393 (E_RNA) where: Base-Base interactions energy: -65.861 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.194 local terms energy: -74.772210 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -114.134923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.134923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134923 (E_RNA) where: Base-Base interactions energy: -43.301 where: short stacking energy: -42.806 Base-Backbone interact. energy: -0.410 local terms energy: -70.423771 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -3.684 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: 264 Temperature: 0.900000 Total energy: -391.335449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335449 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.038 local terms energy: -125.457046 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -15.865 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -373.912715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.912715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.912715 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -115.818 Base-Backbone interact. energy: 0.066 local terms energy: -120.986170 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -377.750669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.750669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.750669 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -118.521 Base-Backbone interact. energy: 0.036 local terms energy: -118.924175 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -377.613458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613458 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.001 local terms energy: -117.281206 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -15.186 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -350.326519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.326519 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.011 local terms energy: -112.129020 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -298.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.655071 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.504 local terms energy: -95.352878 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -21.066 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: 264 Temperature: 1.200000 Total energy: -246.944667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.944667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.944667 (E_RNA) where: Base-Base interactions energy: -160.156 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.180 local terms energy: -86.608762 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -212.688567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688567 (E_RNA) where: Base-Base interactions energy: -121.090 where: short stacking energy: -58.893 Base-Backbone interact. energy: -1.541 local terms energy: -90.057696 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -9.071 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -114.101576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.101576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.101576 (E_RNA) where: Base-Base interactions energy: -53.330 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.501 local terms energy: -60.270416 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -11.269 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -110.388572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388572 (E_RNA) where: Base-Base interactions energy: -45.481 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.620 local terms energy: -64.287751 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -388.799443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799443 (E_RNA) where: Base-Base interactions energy: -265.051 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.001 local terms energy: -123.747612 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -39.541 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: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -388.450960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450960 (E_RNA) where: Base-Base interactions energy: -263.912 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.590 local terms energy: -123.949000 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -377.391145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.391145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.391145 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.102 local terms energy: -121.680164 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -36.725 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -377.597291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597291 (E_RNA) where: Base-Base interactions energy: -256.672 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.008 local terms energy: -120.917008 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -14.053 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -370.372937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.372937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372937 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.422 local terms energy: -115.593797 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -294.817199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.817199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.817199 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.691 local terms energy: -89.945903 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -18.048 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -278.288091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.288091 (E_RNA) where: Base-Base interactions energy: -179.227 where: short stacking energy: -78.835 Base-Backbone interact. energy: -0.191 local terms energy: -98.870093 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -198.865596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.865596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.865596 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.857 local terms energy: -81.049208 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -106.986834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.986834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.986834 (E_RNA) where: Base-Base interactions energy: -29.482 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.781 local terms energy: -76.723352 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.410 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -101.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.026255 (E_RNA) where: Base-Base interactions energy: -35.338 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.373 local terms energy: -65.315185 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: 3.144 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -393.507684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507684 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.864 local terms energy: -125.715929 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -384.235565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.235565 (E_RNA) where: Base-Base interactions energy: -267.597 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.801 local terms energy: -115.837513 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -389.739591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.739591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.739591 (E_RNA) where: Base-Base interactions energy: -257.709 where: short stacking energy: -113.532 Base-Backbone interact. energy: -2.509 local terms energy: -129.522048 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.358 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -361.030132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030132 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.006 local terms energy: -109.210404 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -17.929 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -367.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.475223 (E_RNA) where: Base-Base interactions energy: -243.340 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.023 local terms energy: -124.111794 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -281.305259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.305259 (E_RNA) where: Base-Base interactions energy: -176.313 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.219 local terms energy: -104.772740 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -265.917588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.917588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.917588 (E_RNA) where: Base-Base interactions energy: -171.393 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.157 local terms energy: -94.368058 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -214.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.422640 (E_RNA) where: Base-Base interactions energy: -134.462 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.214 local terms energy: -79.746676 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -7.265 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -113.630417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630417 (E_RNA) where: Base-Base interactions energy: -45.144 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.211 local terms energy: -68.275551 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -5.651 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -114.147298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.147298 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.511 local terms energy: -80.317234 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -400.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423798 (E_RNA) where: Base-Base interactions energy: -267.980 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.022 local terms energy: -132.422096 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -391.487502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.487502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.487502 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.842 local terms energy: -131.269699 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -388.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158955 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.043 local terms energy: -125.816512 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -378.471340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.471340 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.577 local terms energy: -116.460448 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -353.482990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.482990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.482990 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.177 local terms energy: -114.054028 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -272.398220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.398220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.398220 (E_RNA) where: Base-Base interactions energy: -185.799 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.171 local terms energy: -85.428498 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -305.610007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.610007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.610007 (E_RNA) where: Base-Base interactions energy: -204.160 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.266 local terms energy: -101.183986 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -119.748379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.748379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.748379 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.014 local terms energy: -62.573956 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: 6.136 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -198.339918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.339918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.339918 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.459 local terms energy: -80.456516 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -14.568 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -108.883757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.883757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.883757 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -38.347 Base-Backbone interact. energy: 0.587 local terms energy: -62.151623 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -396.253947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.253947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.253947 (E_RNA) where: Base-Base interactions energy: -269.750 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.124 local terms energy: -126.379928 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.583 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -378.485438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485438 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.637 local terms energy: -123.143710 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -374.408572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.408572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.408572 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.233 local terms energy: -111.372407 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -11.728 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -364.695729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695729 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.150 local terms energy: -109.007677 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -359.130282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130282 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -101.739 Base-Backbone interact. energy: -2.173 local terms energy: -111.418171 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.705 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -313.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.089151 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.417 local terms energy: -103.866482 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -298.602971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.602971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.602971 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.635 local terms energy: -100.124523 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -23.271 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -132.695880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.695880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.695880 (E_RNA) where: Base-Base interactions energy: -50.672 where: short stacking energy: -34.800 Base-Backbone interact. energy: 0.460 local terms energy: -82.483878 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -184.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.745697 (E_RNA) where: Base-Base interactions energy: -106.568 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.234 local terms energy: -77.943325 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -8.371 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.883941 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.228 local terms energy: -60.018759 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: 1.993 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: 269 Temperature: 0.900000 Total energy: -388.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189865 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.757 local terms energy: -124.222730 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -388.626120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.626120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.626120 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -109.992 Base-Backbone interact. energy: -0.704 local terms energy: -115.539162 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -379.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632897 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.366 local terms energy: -121.161322 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -372.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.918123 (E_RNA) where: Base-Base interactions energy: -253.207 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.052 local terms energy: -119.659151 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.347 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -338.797092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.797092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.797092 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.305 local terms energy: -104.437941 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -311.431050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431050 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.952 local terms energy: -88.638471 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -301.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.719614 (E_RNA) where: Base-Base interactions energy: -212.751 where: short stacking energy: -85.573 Base-Backbone interact. energy: 0.533 local terms energy: -89.501665 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -152.655101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.655101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.655101 (E_RNA) where: Base-Base interactions energy: -74.952 where: short stacking energy: -36.435 Base-Backbone interact. energy: -1.227 local terms energy: -76.476178 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -131.311943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.311943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.311943 (E_RNA) where: Base-Base interactions energy: -49.256 where: short stacking energy: -48.900 Base-Backbone interact. energy: -1.155 local terms energy: -80.900411 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -117.936961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936961 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -36.751 Base-Backbone interact. energy: 1.884 local terms energy: -80.952984 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -405.361589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.361589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.361589 (E_RNA) where: Base-Base interactions energy: -280.964 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.316 local terms energy: -124.081367 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -35.363 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -387.226304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.226304 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.037 local terms energy: -123.127620 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -36.910 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -380.341582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.341582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.341582 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.039 local terms energy: -117.753751 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -36.145 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -373.573980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.573980 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.001 local terms energy: -119.737027 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -368.090821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.090821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.090821 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -112.427 Base-Backbone interact. energy: -0.164 local terms energy: -118.517967 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -327.123284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.123284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.123284 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -83.664 Base-Backbone interact. energy: 0.883 local terms energy: -91.223817 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -322.190817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.190817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.190817 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.074 local terms energy: -97.409127 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -186.597839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.597839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.597839 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.196 local terms energy: -79.247064 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -133.422653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.422653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.422653 (E_RNA) where: Base-Base interactions energy: -47.552 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.049 local terms energy: -85.821440 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -13.292 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -107.756681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.756681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756681 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -27.802 Base-Backbone interact. energy: 0.739 local terms energy: -73.366658 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -14.584 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -402.232796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.232796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232796 (E_RNA) where: Base-Base interactions energy: -277.868 where: short stacking energy: -117.246 Base-Backbone interact. energy: 0.133 local terms energy: -124.497597 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.715 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -382.303015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.303015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303015 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.508 local terms energy: -115.669339 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -31.768 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -377.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194253 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.029 local terms energy: -124.125607 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -378.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335157 (E_RNA) where: Base-Base interactions energy: -255.484 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.647 local terms energy: -122.204403 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -365.971696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.971696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971696 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.571 local terms energy: -117.946682 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -330.746655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746655 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.153 local terms energy: -100.896653 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -288.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.910029 (E_RNA) where: Base-Base interactions energy: -207.391 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.448 local terms energy: -81.070568 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -20.041 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -214.574545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.574545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574545 (E_RNA) where: Base-Base interactions energy: -128.542 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.395 local terms energy: -85.638030 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -116.714804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.714804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.714804 (E_RNA) where: Base-Base interactions energy: -48.632 where: short stacking energy: -32.294 Base-Backbone interact. energy: -0.196 local terms energy: -67.887290 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -107.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.215894 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.421 local terms energy: -70.757523 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -396.779146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.779146 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.002 local terms energy: -128.556970 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -396.204128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.204128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.204128 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.001 local terms energy: -123.504962 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -382.287289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.287289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.287289 (E_RNA) where: Base-Base interactions energy: -253.372 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.005 local terms energy: -128.910237 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -370.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551931 (E_RNA) where: Base-Base interactions energy: -258.480 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.295 local terms energy: -111.776905 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -370.098049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098049 (E_RNA) where: Base-Base interactions energy: -253.095 where: short stacking energy: -107.853 Base-Backbone interact. energy: -1.004 local terms energy: -115.998707 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.006 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -311.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.260788 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.034 local terms energy: -89.684142 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -320.632652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632652 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.312 local terms energy: -102.321733 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -210.592524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.592524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.592524 (E_RNA) where: Base-Base interactions energy: -123.965 where: short stacking energy: -58.575 Base-Backbone interact. energy: -0.200 local terms energy: -86.427419 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -116.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.031698 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.896 local terms energy: -74.713383 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: 0.793 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -114.123308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.123308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.123308 (E_RNA) where: Base-Base interactions energy: -38.290 where: short stacking energy: -31.988 Base-Backbone interact. energy: 1.324 local terms energy: -77.157372 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -399.989289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.989289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.989289 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.014 local terms energy: -129.502926 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -380.176572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176572 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.056 local terms energy: -119.805311 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -372.239321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239321 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.725 local terms energy: -120.515493 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -369.345828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.345828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.345828 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.147 local terms energy: -118.764137 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -361.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.836093 (E_RNA) where: Base-Base interactions energy: -241.988 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.020 local terms energy: -119.828140 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -344.734083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.734083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.734083 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -90.053 Base-Backbone interact. energy: 2.160 local terms energy: -113.484195 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -27.601 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: 273 Temperature: 1.200000 Total energy: -302.646446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.646446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646446 (E_RNA) where: Base-Base interactions energy: -205.763 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.683 local terms energy: -96.199961 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -28.274 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -291.471853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471853 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -84.006 Base-Backbone interact. energy: -1.226 local terms energy: -87.401559 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -122.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.603154 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -39.505 Base-Backbone interact. energy: -0.828 local terms energy: -77.613055 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -108.047881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047881 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.532 local terms energy: -73.923632 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -388.124144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124144 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.122 local terms energy: -124.601560 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.682 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -392.063839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.063839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063839 (E_RNA) where: Base-Base interactions energy: -256.924 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.125 local terms energy: -135.015611 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -378.006288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006288 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.101 local terms energy: -127.114733 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.965 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -365.689007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.689007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689007 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -108.744 Base-Backbone interact. energy: -1.285 local terms energy: -113.894173 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -339.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887424 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.608 local terms energy: -104.516921 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -20.645 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -346.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.455065 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.198 local terms energy: -103.518797 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.896 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -314.126394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126394 (E_RNA) where: Base-Base interactions energy: -212.042 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.007 local terms energy: -102.077420 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -12.072 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -298.263736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.263736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.263736 (E_RNA) where: Base-Base interactions energy: -208.493 where: short stacking energy: -71.856 Base-Backbone interact. energy: 1.053 local terms energy: -90.824503 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -21.890 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -111.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.529384 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -38.640 Base-Backbone interact. energy: 0.036 local terms energy: -67.271335 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -115.061075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.061075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.061075 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -25.251 Base-Backbone interact. energy: -0.579 local terms energy: -69.244315 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -390.160805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.160805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160805 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.018 local terms energy: -120.034895 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -12.822 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -387.393578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.393578 (E_RNA) where: Base-Base interactions energy: -261.204 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.002 local terms energy: -126.187459 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -376.893100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.893100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.893100 (E_RNA) where: Base-Base interactions energy: -253.497 where: short stacking energy: -114.691 Base-Backbone interact. energy: 1.300 local terms energy: -124.696431 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -363.821872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.821872 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.060 local terms energy: -110.956162 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -327.970337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.970337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970337 (E_RNA) where: Base-Base interactions energy: -222.291 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.138 local terms energy: -105.541898 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -325.327921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.327921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.327921 (E_RNA) where: Base-Base interactions energy: -217.349 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.099 local terms energy: -107.879060 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -298.537469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.537469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537469 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.809 local terms energy: -106.263620 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -278.011826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011826 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.135 local terms energy: -94.824666 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -126.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.568225 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.506 local terms energy: -72.476936 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -107.665925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.665925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.665925 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.400 local terms energy: -65.649360 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -1.621 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: 276 Temperature: 0.900000 Total energy: -396.661088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.661088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661088 (E_RNA) where: Base-Base interactions energy: -270.578 where: short stacking energy: -120.216 Base-Backbone interact. energy: 0.213 local terms energy: -126.296338 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -390.954360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954360 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.062 local terms energy: -117.875090 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -392.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.224484 (E_RNA) where: Base-Base interactions energy: -273.089 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.001 local terms energy: -119.134262 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -377.820169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.820169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.820169 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.001 local terms energy: -118.767284 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -344.720374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.720374 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.076 local terms energy: -107.274322 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -353.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.788536 (E_RNA) where: Base-Base interactions energy: -234.749 where: short stacking energy: -105.922 Base-Backbone interact. energy: -0.126 local terms energy: -118.913076 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -296.452503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.452503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.452503 (E_RNA) where: Base-Base interactions energy: -193.268 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.131 local terms energy: -103.053121 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -306.995576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.995576 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.028 local terms energy: -107.916779 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -124.433822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433822 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -26.544 Base-Backbone interact. energy: 0.049 local terms energy: -79.324962 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -141.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.896173 (E_RNA) where: Base-Base interactions energy: -64.908 where: short stacking energy: -37.930 Base-Backbone interact. energy: -0.257 local terms energy: -76.731258 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -398.441661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441661 (E_RNA) where: Base-Base interactions energy: -274.855 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.367 local terms energy: -123.220224 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.572278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572278 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.519 local terms energy: -112.613191 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -373.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704479 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.176 local terms energy: -122.123435 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -335.389577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.389577 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.050 local terms energy: -98.561453 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -374.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969668 (E_RNA) where: Base-Base interactions energy: -259.631 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.425 local terms energy: -114.914372 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.230 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -316.733060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.733060 (E_RNA) where: Base-Base interactions energy: -209.137 where: short stacking energy: -83.861 Base-Backbone interact. energy: 1.447 local terms energy: -109.043105 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -25.353 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -351.341881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.341881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.341881 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.219 local terms energy: -107.634219 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -290.054100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.054100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.054100 (E_RNA) where: Base-Base interactions energy: -195.513 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.269 local terms energy: -94.272078 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -126.496632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.496632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.496632 (E_RNA) where: Base-Base interactions energy: -53.753 where: short stacking energy: -36.912 Base-Backbone interact. energy: 0.208 local terms energy: -72.951695 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -7.279 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -99.255267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.255267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.255267 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -32.282 Base-Backbone interact. energy: 1.480 local terms energy: -58.568807 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -398.843667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.843667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.843667 (E_RNA) where: Base-Base interactions energy: -271.240 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.785 local terms energy: -126.818633 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.781 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -383.478107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.478107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478107 (E_RNA) where: Base-Base interactions energy: -262.238 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.001 local terms energy: -121.238878 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.540 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -383.235358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.235358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235358 (E_RNA) where: Base-Base interactions energy: -263.820 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.002 local terms energy: -119.413404 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -333.420343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420343 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.060 local terms energy: -108.061484 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -378.595203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595203 (E_RNA) where: Base-Base interactions energy: -255.349 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.029 local terms energy: -123.217522 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.132 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -348.049667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.049667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.049667 (E_RNA) where: Base-Base interactions energy: -239.962 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.124 local terms energy: -107.963473 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -373.062128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.062128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062128 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.004 local terms energy: -122.134210 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.564 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -305.721872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.721872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.721872 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.164 local terms energy: -101.153538 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -111.036851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.036851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.036851 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.432 local terms energy: -66.902489 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -112.308140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.308140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.308140 (E_RNA) where: Base-Base interactions energy: -34.653 where: short stacking energy: -25.553 Base-Backbone interact. energy: 0.479 local terms energy: -78.134567 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -2.739 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -391.323941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.323941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.323941 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.342 local terms energy: -122.038369 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -388.276753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.276753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.276753 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.339 local terms energy: -125.360047 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -364.891308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.891308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.891308 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.001 local terms energy: -117.225090 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -366.074010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074010 (E_RNA) where: Base-Base interactions energy: -251.158 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.208 local terms energy: -114.708380 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -344.028389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.028389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.028389 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.697 local terms energy: -120.032036 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -33.334 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -366.416162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.416162 (E_RNA) where: Base-Base interactions energy: -241.843 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.199 local terms energy: -124.374116 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -355.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.825600 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.137 local terms energy: -118.566422 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.797 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -290.902113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.902113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902113 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -80.043 Base-Backbone interact. energy: -0.089 local terms energy: -92.878872 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -109.881429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881429 (E_RNA) where: Base-Base interactions energy: -39.271 where: short stacking energy: -26.075 Base-Backbone interact. energy: 0.365 local terms energy: -70.975717 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -107.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.475117 (E_RNA) where: Base-Base interactions energy: -43.889 where: short stacking energy: -43.889 Base-Backbone interact. energy: -0.283 local terms energy: -63.303261 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -393.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239771 (E_RNA) where: Base-Base interactions energy: -268.121 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.026 local terms energy: -125.092488 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -389.872112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.872112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.872112 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.243 local terms energy: -121.080663 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.376 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -374.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.321691 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -111.493 Base-Backbone interact. energy: -1.301 local terms energy: -115.435993 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -383.294949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.294949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.294949 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.004 local terms energy: -126.164991 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -321.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.501220 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.566 local terms energy: -104.289236 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.649 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -337.533826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533826 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.208 local terms energy: -106.865953 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -314.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.121570 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.081 local terms energy: -112.033585 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -256.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.579915 (E_RNA) where: Base-Base interactions energy: -170.832 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.369 local terms energy: -85.379015 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -18.891 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -114.811741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.811741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.811741 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -39.235 Base-Backbone interact. energy: 2.255 local terms energy: -73.084954 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -101.561200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561200 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -23.858 Base-Backbone interact. energy: -0.268 local terms energy: -69.379083 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -395.236927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236927 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.001 local terms energy: -127.352012 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -389.113709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.113709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113709 (E_RNA) where: Base-Base interactions energy: -260.842 where: short stacking energy: -117.372 Base-Backbone interact. energy: -0.025 local terms energy: -128.247204 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.282 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -377.494493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.494493 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.010 local terms energy: -123.383430 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.850 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -378.795382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.795382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.795382 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -118.638 Base-Backbone interact. energy: -0.009 local terms energy: -119.672183 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -293.919238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919238 (E_RNA) where: Base-Base interactions energy: -201.980 where: short stacking energy: -78.959 Base-Backbone interact. energy: -0.274 local terms energy: -91.664942 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -343.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.644321 (E_RNA) where: Base-Base interactions energy: -229.637 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.027 local terms energy: -113.980154 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -314.432496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.432496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.432496 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -96.179 Base-Backbone interact. energy: 0.633 local terms energy: -95.659707 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -273.751263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.751263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751263 (E_RNA) where: Base-Base interactions energy: -175.375 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.084 local terms energy: -98.293011 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -106.285524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.285524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.285524 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -35.675 Base-Backbone interact. energy: 1.976 local terms energy: -71.475033 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -114.914551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.914551 (E_RNA) where: Base-Base interactions energy: -47.204 where: short stacking energy: -38.614 Base-Backbone interact. energy: -0.230 local terms energy: -67.479823 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -13.672 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -394.210707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.210707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.210707 (E_RNA) where: Base-Base interactions energy: -273.660 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.054 local terms energy: -120.496989 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -382.472441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.472441 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.046 local terms energy: -121.334192 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -368.527397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.527397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527397 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.055 local terms energy: -118.155511 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -19.931 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -371.090615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.090615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.090615 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.044 local terms energy: -123.806575 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -355.146005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.146005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.146005 (E_RNA) where: Base-Base interactions energy: -244.486 where: short stacking energy: -110.260 Base-Backbone interact. energy: 0.001 local terms energy: -110.661136 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -320.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.360013 (E_RNA) where: Base-Base interactions energy: -224.558 where: short stacking energy: -91.729 Base-Backbone interact. energy: -0.246 local terms energy: -95.555341 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -297.685042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.685042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.685042 (E_RNA) where: Base-Base interactions energy: -192.391 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.058 local terms energy: -105.236484 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -260.176300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.176300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.176300 (E_RNA) where: Base-Base interactions energy: -176.122 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.826 local terms energy: -83.228246 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -118.663806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.663806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.663806 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.678 local terms energy: -66.613070 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -1.562 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -100.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.264049 (E_RNA) where: Base-Base interactions energy: -34.005 where: short stacking energy: -23.149 Base-Backbone interact. energy: -0.060 local terms energy: -66.198407 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -387.972707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.972707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.972707 (E_RNA) where: Base-Base interactions energy: -263.615 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.001 local terms energy: -124.356204 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.962 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -385.634098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634098 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.016 local terms energy: -126.333802 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -384.092851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092851 (E_RNA) where: Base-Base interactions energy: -253.597 where: short stacking energy: -114.353 Base-Backbone interact. energy: -1.329 local terms energy: -129.166186 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.362 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -363.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.759568 (E_RNA) where: Base-Base interactions energy: -248.925 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.010 local terms energy: -114.825079 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -364.566151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.566151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.566151 (E_RNA) where: Base-Base interactions energy: -248.422 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.005 local terms energy: -116.139500 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -314.124053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.124053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.124053 (E_RNA) where: Base-Base interactions energy: -212.119 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.792 local terms energy: -101.212949 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -300.957416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.957416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957416 (E_RNA) where: Base-Base interactions energy: -206.036 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.693 local terms energy: -94.229172 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -115.601816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.601816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.601816 (E_RNA) where: Base-Base interactions energy: -31.948 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.000 local terms energy: -83.653807 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -7.503 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -222.980524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980524 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -67.771 Base-Backbone interact. energy: 3.751 local terms energy: -86.695231 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -14.281 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -110.221017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.221017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.221017 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.359 local terms energy: -68.163619 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -397.359564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.359564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.359564 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -124.499 Base-Backbone interact. energy: -1.001 local terms energy: -128.134063 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -383.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.912973 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -115.484 Base-Backbone interact. energy: 0.361 local terms energy: -121.057664 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.298 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -375.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.260204 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.311 local terms energy: -118.675025 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -374.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007300 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.011 local terms energy: -112.068780 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -350.286618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.286618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.286618 (E_RNA) where: Base-Base interactions energy: -240.306 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.101 local terms energy: -109.879166 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -311.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.547211 (E_RNA) where: Base-Base interactions energy: -202.062 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.339 local terms energy: -109.145800 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -319.709969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.709969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.709969 (E_RNA) where: Base-Base interactions energy: -218.077 where: short stacking energy: -93.911 Base-Backbone interact. energy: 0.073 local terms energy: -101.705737 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -121.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.812387 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -44.576 Base-Backbone interact. energy: -0.302 local terms energy: -71.478433 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -7.035 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -223.085213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.085213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.085213 (E_RNA) where: Base-Base interactions energy: -131.697 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.274 local terms energy: -91.114307 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -121.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.404980 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.284 local terms energy: -81.348280 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -398.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.473967 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.166 local terms energy: -129.163710 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -379.085744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085744 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.100 local terms energy: -115.602105 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -371.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.852759 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.574 local terms energy: -115.871180 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -372.949308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949308 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.515 local terms energy: -112.348421 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -368.221976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.221976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221976 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.594 local terms energy: -114.296778 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.980 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -325.554115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.554115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.554115 (E_RNA) where: Base-Base interactions energy: -216.359 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.186 local terms energy: -109.009050 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -24.949 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -313.484137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.484137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.484137 (E_RNA) where: Base-Base interactions energy: -210.918 where: short stacking energy: -95.828 Base-Backbone interact. energy: 2.802 local terms energy: -105.367426 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -14.094 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -221.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114068 (E_RNA) where: Base-Base interactions energy: -135.446 where: short stacking energy: -57.021 Base-Backbone interact. energy: -1.590 local terms energy: -84.077555 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -100.917447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.917447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.917447 (E_RNA) where: Base-Base interactions energy: -34.156 where: short stacking energy: -23.624 Base-Backbone interact. energy: -0.674 local terms energy: -66.087387 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -105.275473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275473 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -34.305 Base-Backbone interact. energy: -0.107 local terms energy: -64.012280 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -391.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.842952 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.727 local terms energy: -123.822877 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -396.470100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.470100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.470100 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.636 local terms energy: -128.078187 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -383.424414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424414 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.060 local terms energy: -126.857603 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.980 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -364.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.880133 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.002 local terms energy: -123.229431 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -358.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.771941 (E_RNA) where: Base-Base interactions energy: -246.876 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.019 local terms energy: -111.876542 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -8.419 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -21.827 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -325.981125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.981125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.981125 (E_RNA) where: Base-Base interactions energy: -226.384 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.227 local terms energy: -99.370362 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -24.983 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -314.350636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.350636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.350636 (E_RNA) where: Base-Base interactions energy: -205.718 where: short stacking energy: -85.986 Base-Backbone interact. energy: 0.540 local terms energy: -109.172544 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -24.946 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: 286 Temperature: 1.250000 Total energy: -221.868833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.868833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.868833 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -59.207 Base-Backbone interact. energy: 0.052 local terms energy: -92.032378 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -17.379 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -107.752670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.752670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.752670 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.548 local terms energy: -68.967620 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -114.902812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.902812 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -35.096 Base-Backbone interact. energy: -1.303 local terms energy: -75.540327 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -391.734339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734339 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.056 local terms energy: -124.327291 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -384.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.954656 (E_RNA) where: Base-Base interactions energy: -257.536 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.040 local terms energy: -127.378557 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.659 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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -370.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.212256 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.523 local terms energy: -118.538870 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -380.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.219437 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.480 local terms energy: -125.702047 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -362.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.473814 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.049 local terms energy: -121.103481 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -321.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.106365 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.259 local terms energy: -100.631629 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -303.938659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.938659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938659 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.313 local terms energy: -94.799976 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -236.167443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.167443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167443 (E_RNA) where: Base-Base interactions energy: -146.811 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.241 local terms energy: -89.115752 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -109.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.703533 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.383 local terms energy: -69.257786 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -4.052 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -100.190533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.190533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.190533 (E_RNA) where: Base-Base interactions energy: -27.498 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.416 local terms energy: -72.276329 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: 5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -397.510585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.510585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510585 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.274 local terms energy: -124.649995 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -35.029 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -386.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808914 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.015 local terms energy: -131.968000 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -382.991425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991425 (E_RNA) where: Base-Base interactions energy: -256.155 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.086 local terms energy: -126.750603 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.893 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -375.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668970 (E_RNA) where: Base-Base interactions energy: -246.788 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.021 local terms energy: -128.859326 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -357.658229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.658229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.658229 (E_RNA) where: Base-Base interactions energy: -235.663 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.037 local terms energy: -121.957809 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -309.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.978387 (E_RNA) where: Base-Base interactions energy: -209.521 where: short stacking energy: -88.520 Base-Backbone interact. energy: 0.800 local terms energy: -101.257629 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -305.268533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.268533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268533 (E_RNA) where: Base-Base interactions energy: -209.826 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.416 local terms energy: -95.027082 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -224.886298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.886298 (E_RNA) where: Base-Base interactions energy: -136.949 where: short stacking energy: -69.311 Base-Backbone interact. energy: 0.097 local terms energy: -88.033731 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -19.445 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -110.556164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.556164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.556164 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -40.977 Base-Backbone interact. energy: -0.500 local terms energy: -68.352955 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.345693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.345693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.345693 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -40.072 Base-Backbone interact. energy: 0.783 local terms energy: -71.861446 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 2.188 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -386.603097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.603097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603097 (E_RNA) where: Base-Base interactions energy: -254.423 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.012 local terms energy: -132.167408 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.938 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: 289 Temperature: 0.950000 Total energy: -382.165285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165285 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.334 local terms energy: -122.603354 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.376 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -381.396597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396597 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.011 local terms energy: -124.068351 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.656 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -378.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280596 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.395 local terms energy: -122.297060 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -365.088132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088132 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.241 local terms energy: -119.913263 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.964 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -312.998621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.998621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.998621 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -98.343 Base-Backbone interact. energy: 0.067 local terms energy: -109.110874 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -27.035 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -310.876231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.876231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876231 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -87.917 Base-Backbone interact. energy: 0.109 local terms energy: -100.114925 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -205.906108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.906108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.906108 (E_RNA) where: Base-Base interactions energy: -121.006 where: short stacking energy: -58.941 Base-Backbone interact. energy: 1.537 local terms energy: -86.436496 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -19.557 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -120.270749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.270749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.270749 (E_RNA) where: Base-Base interactions energy: -55.319 where: short stacking energy: -55.337 Base-Backbone interact. energy: 1.964 local terms energy: -66.915678 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -6.460 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -103.134837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.134837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.134837 (E_RNA) where: Base-Base interactions energy: -31.579 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.285 local terms energy: -71.270485 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.593 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -390.410166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.410166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.410166 (E_RNA) where: Base-Base interactions energy: -267.577 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.002 local terms energy: -122.831474 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -18.232 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -384.579145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.579145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.579145 (E_RNA) where: Base-Base interactions energy: -263.183 where: short stacking energy: -120.059 Base-Backbone interact. energy: 0.681 local terms energy: -122.076628 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -374.642315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.642315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.642315 (E_RNA) where: Base-Base interactions energy: -257.898 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.579 local terms energy: -116.166038 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.888 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -364.192896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192896 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -110.134 Base-Backbone interact. energy: 0.829 local terms energy: -118.384753 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -363.374732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.374732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374732 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.123 local terms energy: -112.261785 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -309.528900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.528900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.528900 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.431 local terms energy: -92.281103 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -20.947 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -341.424026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424026 (E_RNA) where: Base-Base interactions energy: -225.229 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.079 local terms energy: -116.116654 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -215.135200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.135200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.135200 (E_RNA) where: Base-Base interactions energy: -130.412 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.471 local terms energy: -84.251952 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -6.472 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -125.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209420 (E_RNA) where: Base-Base interactions energy: -51.184 where: short stacking energy: -35.711 Base-Backbone interact. energy: -0.125 local terms energy: -73.900131 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -103.265967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265967 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -30.648 Base-Backbone interact. energy: -0.128 local terms energy: -72.024342 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -389.235613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.235613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.235613 (E_RNA) where: Base-Base interactions energy: -271.182 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.001 local terms energy: -118.052595 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.514 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: 291 Temperature: 0.950000 Total energy: -389.460503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460503 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.034 local terms energy: -126.822012 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -378.885324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.885324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885324 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.787 local terms energy: -118.890299 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -372.183863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183863 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.068 local terms energy: -121.685781 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -365.676119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.676119 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.791 local terms energy: -126.047800 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -349.351723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.351723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351723 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.430 local terms energy: -107.704065 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -327.476683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476683 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.309 local terms energy: -99.555540 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -214.845688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.845688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.845688 (E_RNA) where: Base-Base interactions energy: -125.264 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.358 local terms energy: -89.224098 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -117.400632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.400632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.400632 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -46.070 Base-Backbone interact. energy: 0.997 local terms energy: -72.327393 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -8.378 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: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -102.117536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.117536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.117536 (E_RNA) where: Base-Base interactions energy: -28.926 where: short stacking energy: -23.079 Base-Backbone interact. energy: 1.550 local terms energy: -74.741870 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: 6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -393.155051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.155051 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.866 local terms energy: -125.993815 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -385.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888261 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.660 local terms energy: -120.556919 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -374.630549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.630549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.630549 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.022 local terms energy: -118.455690 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -370.813164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.813164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813164 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -108.764 Base-Backbone interact. energy: 0.615 local terms energy: -124.794911 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.997 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -360.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.196924 (E_RNA) where: Base-Base interactions energy: -232.792 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.246 local terms energy: -127.158577 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -349.001242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.001242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.001242 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.013 local terms energy: -115.447580 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.000 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -311.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194547 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -85.163 Base-Backbone interact. energy: -1.027 local terms energy: -101.136199 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -207.662062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662062 (E_RNA) where: Base-Base interactions energy: -120.765 where: short stacking energy: -60.762 Base-Backbone interact. energy: -1.295 local terms energy: -85.602658 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -11.339 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -110.608795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.608795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.608795 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -32.481 Base-Backbone interact. energy: -1.398 local terms energy: -71.776357 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -117.467110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.467110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.467110 (E_RNA) where: Base-Base interactions energy: -44.867 where: short stacking energy: -45.097 Base-Backbone interact. energy: -0.216 local terms energy: -72.384404 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -395.814913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.814913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.814913 (E_RNA) where: Base-Base interactions energy: -272.340 where: short stacking energy: -119.772 Base-Backbone interact. energy: -1.179 local terms energy: -122.296331 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.603 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -379.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.690959 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.002 local terms energy: -125.579723 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -382.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.965961 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.001 local terms energy: -120.542865 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -36.415 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: 293 Temperature: 1.050000 Total energy: -368.119261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.119261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.119261 (E_RNA) where: Base-Base interactions energy: -245.060 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.013 local terms energy: -123.046733 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -359.268417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268417 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.175 local terms energy: -109.399369 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -346.754961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.754961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754961 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.003 local terms energy: -117.254642 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.818 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: 293 Temperature: 1.200000 Total energy: -324.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073283 (E_RNA) where: Base-Base interactions energy: -221.210 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.264 local terms energy: -102.598903 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -22.109 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -200.331147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.331147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331147 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.314 local terms energy: -92.561018 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -12.429 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -112.759686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.759686 (E_RNA) where: Base-Base interactions energy: -32.442 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.079 local terms energy: -80.238108 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -105.779259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.779259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.779259 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -32.278 Base-Backbone interact. energy: -0.412 local terms energy: -70.791577 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -391.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452529 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -125.012 Base-Backbone interact. energy: -0.001 local terms energy: -119.013354 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -375.822709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.822709 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -105.549 Base-Backbone interact. energy: -1.563 local terms energy: -112.450628 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -13.324 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: 294 Temperature: 1.000000 Total energy: -395.963920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.963920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963920 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.519 local terms energy: -124.476310 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -369.408746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.408746 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.357 local terms energy: -112.603607 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -351.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.398969 (E_RNA) where: Base-Base interactions energy: -236.335 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.479 local terms energy: -114.585123 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -321.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995454 (E_RNA) where: Base-Base interactions energy: -224.056 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.078 local terms energy: -97.861366 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -294.303194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.303194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303194 (E_RNA) where: Base-Base interactions energy: -197.942 where: short stacking energy: -86.292 Base-Backbone interact. energy: -0.157 local terms energy: -96.203875 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -190.929370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.929370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.929370 (E_RNA) where: Base-Base interactions energy: -115.969 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.298 local terms energy: -74.661525 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -112.114638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.114638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.114638 (E_RNA) where: Base-Base interactions energy: -45.005 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.206 local terms energy: -66.903523 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -104.640867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.640867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.640867 (E_RNA) where: Base-Base interactions energy: -36.285 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.733 local terms energy: -67.622773 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -394.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337073 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.770 local terms energy: -123.613129 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -387.983667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.983667 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.620 local terms energy: -123.782962 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -369.737258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.737258 (E_RNA) where: Base-Base interactions energy: -255.948 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.017 local terms energy: -113.772698 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -358.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345260 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.851 local terms energy: -114.090155 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -15.186 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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -353.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.843428 (E_RNA) where: Base-Base interactions energy: -240.394 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.001 local terms energy: -113.448953 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -362.733120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.733120 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -112.309 Base-Backbone interact. energy: -1.218 local terms energy: -116.461898 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.432 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -291.654270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.654270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.654270 (E_RNA) where: Base-Base interactions energy: -199.850 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.628 local terms energy: -91.175556 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -221.278377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.278377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.278377 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -51.384 Base-Backbone interact. energy: -0.608 local terms energy: -81.635924 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -126.906512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.906512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.906512 (E_RNA) where: Base-Base interactions energy: -52.031 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.612 local terms energy: -74.263681 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -112.080463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.080463 (E_RNA) where: Base-Base interactions energy: -51.522 where: short stacking energy: -28.384 Base-Backbone interact. energy: -0.398 local terms energy: -60.160756 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: 2.112 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -395.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596889 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.155 local terms energy: -125.511903 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -385.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759609 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.002 local terms energy: -124.287406 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -369.271197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271197 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.341 local terms energy: -114.391422 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -361.210137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.210137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.210137 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.204 local terms energy: -112.343658 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -371.308461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308461 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.046 local terms energy: -111.814137 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -357.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.683684 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.535 local terms energy: -117.820429 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -31.473 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -275.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.322022 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.639 local terms energy: -94.059561 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -233.534025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.534025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.534025 (E_RNA) where: Base-Base interactions energy: -141.474 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.501 local terms energy: -91.559101 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -18.251 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -118.768062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768062 (E_RNA) where: Base-Base interactions energy: -56.890 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.286 local terms energy: -61.592120 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -11.418 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -111.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.124908 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -37.565 Base-Backbone interact. energy: 0.080 local terms energy: -69.085491 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -389.068371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.068371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.068371 (E_RNA) where: Base-Base interactions energy: -274.679 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.739 local terms energy: -113.650086 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -34.620 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -385.223765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223765 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.053 local terms energy: -123.223634 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.483507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.483507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.483507 (E_RNA) where: Base-Base interactions energy: -261.203 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.375 local terms energy: -116.905172 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -368.874181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.874181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.874181 (E_RNA) where: Base-Base interactions energy: -243.617 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.008 local terms energy: -125.249906 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -368.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.824341 (E_RNA) where: Base-Base interactions energy: -247.911 where: short stacking energy: -113.575 Base-Backbone interact. energy: 0.461 local terms energy: -121.374418 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -364.680528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.680528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680528 (E_RNA) where: Base-Base interactions energy: -254.188 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.032 local terms energy: -110.460707 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -16.796 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -285.336825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.336825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.336825 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.146 local terms energy: -95.829750 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.111 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -227.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.828465 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -63.187 Base-Backbone interact. energy: -0.235 local terms energy: -86.191369 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -182.160860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.160860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.160860 (E_RNA) where: Base-Base interactions energy: -107.169 where: short stacking energy: -43.930 Base-Backbone interact. energy: 1.023 local terms energy: -76.014492 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -106.832800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.832800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.832800 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.357 local terms energy: -66.150884 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: 4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -386.160803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.160803 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.433 local terms energy: -122.479167 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.364107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.364107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.364107 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -120.002 Base-Backbone interact. energy: -1.012 local terms energy: -124.386406 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -378.234719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234719 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.001 local terms energy: -112.659725 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -390.124769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.124769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124769 (E_RNA) where: Base-Base interactions energy: -267.184 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.242 local terms energy: -122.698992 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -363.303432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.303432 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.069 local terms energy: -114.928798 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -356.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.592585 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.756 local terms energy: -112.235104 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -298.200379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200379 (E_RNA) where: Base-Base interactions energy: -189.000 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.263 local terms energy: -108.937838 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -228.355978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.355978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.355978 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -72.598 Base-Backbone interact. energy: -1.028 local terms energy: -81.038675 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -187.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.445211 (E_RNA) where: Base-Base interactions energy: -99.804 where: short stacking energy: -44.198 Base-Backbone interact. energy: 0.482 local terms energy: -88.123489 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -13.298 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.876035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876035 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.350 local terms energy: -65.763590 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -375.026840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.026840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.026840 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -107.185 Base-Backbone interact. energy: 1.242 local terms energy: -120.450314 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -371.872986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.872986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872986 (E_RNA) where: Base-Base interactions energy: -239.576 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.309 local terms energy: -131.987649 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -375.171874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.171874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171874 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.019 local terms energy: -121.542492 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -369.485744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485744 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.099 local terms energy: -117.530820 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -355.397764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.397764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.397764 (E_RNA) where: Base-Base interactions energy: -234.980 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.371 local terms energy: -120.047223 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.726 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -355.383046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.383046 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -115.089 Base-Backbone interact. energy: 0.591 local terms energy: -123.330868 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -304.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914007 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.336 local terms energy: -101.704038 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -222.512107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.512107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.512107 (E_RNA) where: Base-Base interactions energy: -142.082 where: short stacking energy: -65.847 Base-Backbone interact. energy: -0.131 local terms energy: -80.299033 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -145.955749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.955749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.955749 (E_RNA) where: Base-Base interactions energy: -80.131 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.214 local terms energy: -65.610681 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -101.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.100758 (E_RNA) where: Base-Base interactions energy: -30.067 where: short stacking energy: -21.706 Base-Backbone interact. energy: 0.170 local terms energy: -71.203977 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -396.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980482 (E_RNA) where: Base-Base interactions energy: -270.913 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.001 local terms energy: -126.066225 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -387.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303939 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.908 local terms energy: -125.427148 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.390 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -374.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158146 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -115.897 Base-Backbone interact. energy: 1.803 local terms energy: -116.886951 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.774 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -367.958016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.958016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.958016 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.349 local terms energy: -116.203378 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.354 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -360.110913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.110913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.110913 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.261 local terms energy: -111.735509 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.623 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -336.299381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299381 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -104.725 Base-Backbone interact. energy: -0.040 local terms energy: -110.009986 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -14.777 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -304.129732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.129732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.129732 (E_RNA) where: Base-Base interactions energy: -197.980 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.415 local terms energy: -105.735328 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -203.095066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.095066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.095066 (E_RNA) where: Base-Base interactions energy: -127.069 where: short stacking energy: -71.594 Base-Backbone interact. energy: -1.052 local terms energy: -74.973906 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -118.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991972 (E_RNA) where: Base-Base interactions energy: -40.785 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.373 local terms energy: -77.833912 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -108.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.221155 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -25.958 Base-Backbone interact. energy: -0.100 local terms energy: -62.835238 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -388.937832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.937832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.937832 (E_RNA) where: Base-Base interactions energy: -263.457 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.004 local terms energy: -125.475872 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -379.871647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.871647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.871647 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.013 local terms energy: -117.565906 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -384.673073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.673073 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.070 local terms energy: -127.721541 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -36.568 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -373.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694955 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.004 local terms energy: -109.843735 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -361.896606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.896606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.896606 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.713 local terms energy: -115.730839 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -341.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402141 (E_RNA) where: Base-Base interactions energy: -227.712 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.056 local terms energy: -113.633543 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -329.275527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275527 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.033 local terms energy: -104.192746 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -223.225408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225408 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.287 local terms energy: -86.605997 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -12.353 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -129.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.466338 (E_RNA) where: Base-Base interactions energy: -59.541 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.482 local terms energy: -69.442893 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -118.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.379846 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.055 local terms energy: -64.198430 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -385.223206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223206 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.185 local terms energy: -121.485587 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.539 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -381.888256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.888256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888256 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.211 local terms energy: -113.794509 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -12.707 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.656960 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.416 local terms energy: -112.134341 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -17.003 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -362.547218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.547218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.547218 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.034 local terms energy: -115.068706 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -347.721225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.721225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.721225 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.042 local terms energy: -113.333087 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -353.631049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631049 (E_RNA) where: Base-Base interactions energy: -235.309 where: short stacking energy: -100.937 Base-Backbone interact. energy: 1.838 local terms energy: -120.159664 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.665 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -303.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.610871 (E_RNA) where: Base-Base interactions energy: -216.004 where: short stacking energy: -88.140 Base-Backbone interact. energy: 0.198 local terms energy: -87.804364 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -206.053467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.053467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.053467 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -48.630 Base-Backbone interact. energy: -0.604 local terms energy: -75.947027 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -106.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109883 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.850 local terms energy: -70.737402 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: 3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -116.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.158151 (E_RNA) where: Base-Base interactions energy: -34.399 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.674 local terms energy: -81.085215 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -390.563667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563667 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.153 local terms energy: -128.766848 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -387.772912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.772912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.772912 (E_RNA) where: Base-Base interactions energy: -257.004 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.275 local terms energy: -130.493752 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -376.107847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107847 (E_RNA) where: Base-Base interactions energy: -258.053 where: short stacking energy: -116.540 Base-Backbone interact. energy: 1.016 local terms energy: -119.070758 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -376.301728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.301728 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.878 local terms energy: -114.599403 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -12.645 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -366.220728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.220728 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.002 local terms energy: -115.733152 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -342.721018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.721018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.721018 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.173 local terms energy: -113.913631 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -320.312190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.312190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.312190 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.123 local terms energy: -103.537458 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -26.104 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -236.095589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095589 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -60.247 Base-Backbone interact. energy: -1.378 local terms energy: -79.961043 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -15.304 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -118.965362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.965362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.965362 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.030 local terms energy: -69.727810 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -13.271 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -118.582626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.582626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.582626 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.614 local terms energy: -76.147775 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -395.184198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.184198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.184198 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.069 local terms energy: -128.826644 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -386.078645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078645 (E_RNA) where: Base-Base interactions energy: -260.480 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.002 local terms energy: -125.596309 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -378.698637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.698637 (E_RNA) where: Base-Base interactions energy: -255.859 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.191 local terms energy: -122.647929 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -375.712918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.712918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.712918 (E_RNA) where: Base-Base interactions energy: -256.710 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.007 local terms energy: -118.996431 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -349.597979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.597979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.597979 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.465 local terms energy: -105.169553 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -327.314814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314814 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -91.485 Base-Backbone interact. energy: -0.005 local terms energy: -105.097923 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -302.478077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.478077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.478077 (E_RNA) where: Base-Base interactions energy: -199.546 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.315 local terms energy: -102.617980 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -21.873 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: 304 Temperature: 1.250000 Total energy: -303.532384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.532384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532384 (E_RNA) where: Base-Base interactions energy: -202.425 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.390 local terms energy: -100.716764 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -27.296 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -120.211192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.211192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.211192 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.133 local terms energy: -80.234762 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -111.673411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.673411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.673411 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.184 local terms energy: -60.583753 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -4.563 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -399.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.505488 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.851 local terms energy: -131.099856 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -395.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.540581 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.012 local terms energy: -119.153618 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.945 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -374.110434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110434 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.086 local terms energy: -119.340007 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -372.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357790 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -116.378 Base-Backbone interact. energy: -0.002 local terms energy: -118.957411 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -355.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.368705 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.136 local terms energy: -114.730392 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -320.605623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.605623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.605623 (E_RNA) where: Base-Base interactions energy: -219.281 where: short stacking energy: -86.706 Base-Backbone interact. energy: 0.733 local terms energy: -102.057468 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -338.671898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.671898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671898 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.037 local terms energy: -108.087214 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -305.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.744995 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.674 local terms energy: -100.294372 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -21.493 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: 305 Temperature: 1.300000 Total energy: -113.523959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.523959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.523959 (E_RNA) where: Base-Base interactions energy: -34.832 where: short stacking energy: -28.198 Base-Backbone interact. energy: -0.541 local terms energy: -78.150311 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -101.800295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.800295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.800295 (E_RNA) where: Base-Base interactions energy: -42.901 where: short stacking energy: -32.951 Base-Backbone interact. energy: 0.961 local terms energy: -59.859932 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -396.023102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.023102 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.001 local terms energy: -124.291038 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -390.244363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244363 (E_RNA) where: Base-Base interactions energy: -269.108 where: short stacking energy: -116.240 Base-Backbone interact. energy: 0.148 local terms energy: -121.283871 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -34.935 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -385.749048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.749048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.749048 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.001 local terms energy: -117.700394 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.551 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -373.172277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.172277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.172277 (E_RNA) where: Base-Base interactions energy: -259.159 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.427 local terms energy: -113.585923 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -371.191870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.191870 (E_RNA) where: Base-Base interactions energy: -245.927 where: short stacking energy: -102.354 Base-Backbone interact. energy: 0.070 local terms energy: -125.334818 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -296.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.828897 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -88.176 Base-Backbone interact. energy: 0.467 local terms energy: -94.718554 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -314.732303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.732303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.732303 (E_RNA) where: Base-Base interactions energy: -205.539 where: short stacking energy: -99.556 Base-Backbone interact. energy: -0.469 local terms energy: -108.723846 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -307.633839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.633839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.633839 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.536 local terms energy: -105.855233 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -118.545246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545246 (E_RNA) where: Base-Base interactions energy: -36.913 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.343 local terms energy: -81.289701 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -105.913229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.913229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.913229 (E_RNA) where: Base-Base interactions energy: -38.766 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.183 local terms energy: -67.330048 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -400.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.592144 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.227 local terms energy: -133.379093 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -23.139 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -386.281433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.281433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.281433 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -124.176 Base-Backbone interact. energy: 0.447 local terms energy: -113.108102 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -376.533088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.533088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533088 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.635 local terms energy: -116.890287 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -379.492787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.492787 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -125.375 Base-Backbone interact. energy: 0.293 local terms energy: -114.700744 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -372.698161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.698161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.698161 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.009 local terms energy: -122.563597 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.076 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -318.293830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.293830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293830 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.422 local terms energy: -111.957931 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -298.201893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.201893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201893 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.437 local terms energy: -89.505027 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -18.520 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -298.179408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.179408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.179408 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -92.313 Base-Backbone interact. energy: 0.633 local terms energy: -96.992941 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -119.536132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.536132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.536132 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -43.525 Base-Backbone interact. energy: -1.357 local terms energy: -74.580790 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -101.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.000589 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.144 local terms energy: -63.195149 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -388.488003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.488003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.488003 (E_RNA) where: Base-Base interactions energy: -269.088 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.076 local terms energy: -119.324551 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -383.423498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.423498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423498 (E_RNA) where: Base-Base interactions energy: -251.934 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.285 local terms energy: -131.204794 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -375.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.107728 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -113.349 Base-Backbone interact. energy: -0.073 local terms energy: -121.881595 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -369.308306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.308306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308306 (E_RNA) where: Base-Base interactions energy: -247.715 where: short stacking energy: -107.731 Base-Backbone interact. energy: -0.115 local terms energy: -121.478158 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -334.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.426132 (E_RNA) where: Base-Base interactions energy: -229.915 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.098 local terms energy: -104.413195 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -14.569 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -358.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.080638 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -106.061 Base-Backbone interact. energy: 3.408 local terms energy: -112.642503 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -35.581 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -299.546614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546614 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.030 local terms energy: -83.665933 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -288.588005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.588005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.588005 (E_RNA) where: Base-Base interactions energy: -201.832 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.930 local terms energy: -85.826695 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -141.838809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.838809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.838809 (E_RNA) where: Base-Base interactions energy: -73.025 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.226 local terms energy: -68.587623 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -0.793 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -112.295007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.295007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.295007 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.148 local terms energy: -65.277462 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -398.532615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.532615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.532615 (E_RNA) where: Base-Base interactions energy: -288.762 where: short stacking energy: -121.604 Base-Backbone interact. energy: 0.667 local terms energy: -110.437409 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -33.114 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -384.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.854450 (E_RNA) where: Base-Base interactions energy: -260.574 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.037 local terms energy: -124.242823 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -35.869 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -379.517782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.517782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517782 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -116.623 Base-Backbone interact. energy: 1.251 local terms energy: -122.256387 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -365.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025172 (E_RNA) where: Base-Base interactions energy: -242.223 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.634 local terms energy: -122.168450 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.849 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -382.868009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.868009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868009 (E_RNA) where: Base-Base interactions energy: -253.441 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.766 local terms energy: -128.660640 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.001 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -361.167124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.167124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167124 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -106.876 Base-Backbone interact. energy: -1.188 local terms energy: -113.836113 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.876 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -309.888170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.888170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.888170 (E_RNA) where: Base-Base interactions energy: -200.919 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.435 local terms energy: -108.534123 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -232.384533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.384533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.384533 (E_RNA) where: Base-Base interactions energy: -145.220 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.136 local terms energy: -87.029127 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -118.002914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002914 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.299 local terms energy: -74.266398 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -99.418235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.418235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.418235 (E_RNA) where: Base-Base interactions energy: -30.318 where: short stacking energy: -18.761 Base-Backbone interact. energy: -0.611 local terms energy: -68.488777 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -389.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.821817 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.814 local terms energy: -116.979607 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -377.662759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.662759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662759 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.230 local terms energy: -123.522680 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -377.307571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.307571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.307571 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.586 local terms energy: -121.015212 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -20.076 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -370.044104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.044104 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -113.571 Base-Backbone interact. energy: -0.103 local terms energy: -112.552988 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.775 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -365.211748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.211748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.211748 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.008 local terms energy: -110.195021 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -35.375 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -365.167399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167399 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.097 local terms energy: -119.135701 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -324.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.158905 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.190 local terms energy: -109.006988 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -196.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.982069 (E_RNA) where: Base-Base interactions energy: -106.737 where: short stacking energy: -55.985 Base-Backbone interact. energy: -1.244 local terms energy: -89.000318 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -131.286913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286913 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.418 local terms energy: -59.956407 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: 5.128 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -101.120681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.120681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120681 (E_RNA) where: Base-Base interactions energy: -24.909 where: short stacking energy: -17.374 Base-Backbone interact. energy: -0.251 local terms energy: -75.960556 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -389.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.647132 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.752 local terms energy: -114.319783 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -374.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.835225 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.036 local terms energy: -121.148996 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -373.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.304699 (E_RNA) where: Base-Base interactions energy: -255.363 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.102 local terms energy: -117.839512 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -377.533044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.533044 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.488 local terms energy: -122.954438 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.374 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -365.942294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942294 (E_RNA) where: Base-Base interactions energy: -239.185 where: short stacking energy: -111.885 Base-Backbone interact. energy: 0.243 local terms energy: -126.999673 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -35.431 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -357.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.042417 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.027 local terms energy: -120.216231 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.938 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -316.773941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.773941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.773941 (E_RNA) where: Base-Base interactions energy: -214.485 where: short stacking energy: -95.417 Base-Backbone interact. energy: 0.823 local terms energy: -103.111528 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.608 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: 311 Temperature: 1.250000 Total energy: -209.897450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.897450 (E_RNA) where: Base-Base interactions energy: -121.628 where: short stacking energy: -69.300 Base-Backbone interact. energy: 1.562 local terms energy: -89.831340 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -11.879 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -113.985367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.985367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.985367 (E_RNA) where: Base-Base interactions energy: -56.265 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.430 local terms energy: -57.290496 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -7.546 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -108.946291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.946291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.946291 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.919 local terms energy: -60.404441 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -390.111615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.111615 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.508 local terms energy: -130.284528 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -377.875221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.875221 (E_RNA) where: Base-Base interactions energy: -255.953 where: short stacking energy: -112.650 Base-Backbone interact. energy: -1.314 local terms energy: -120.608315 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -379.007414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007414 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.692 local terms energy: -116.169713 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -364.787764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.787764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787764 (E_RNA) where: Base-Base interactions energy: -252.125 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.102 local terms energy: -112.561159 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -367.025727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.025727 (E_RNA) where: Base-Base interactions energy: -248.861 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.032 local terms energy: -118.132898 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -349.132704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.132704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.132704 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.009 local terms energy: -116.958911 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.688 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -306.473044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.473044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.473044 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -81.930 Base-Backbone interact. energy: 1.328 local terms energy: -109.264860 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -213.476550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476550 (E_RNA) where: Base-Base interactions energy: -124.437 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.948 local terms energy: -88.091433 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -114.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.846091 (E_RNA) where: Base-Base interactions energy: -46.104 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.289 local terms energy: -68.453379 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -102.102994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.102994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.102994 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -28.640 Base-Backbone interact. energy: 0.668 local terms energy: -71.336331 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -390.444990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.444990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.444990 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.014 local terms energy: -124.395847 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -391.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.548178 (E_RNA) where: Base-Base interactions energy: -268.803 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.001 local terms energy: -122.743704 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -377.995457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.995457 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.565 local terms energy: -114.940109 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.928 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -359.806998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.806998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806998 (E_RNA) where: Base-Base interactions energy: -240.787 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.174 local terms energy: -118.845957 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -372.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.219618 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.004 local terms energy: -117.298808 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.492 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -336.107329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.107329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107329 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.096 local terms energy: -108.099932 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -28.241 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -310.175231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.175231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175231 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -98.988 Base-Backbone interact. energy: -0.436 local terms energy: -95.933675 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -25.128 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: 313 Temperature: 1.250000 Total energy: -235.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.003654 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.099 local terms energy: -88.427805 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -121.624254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.624254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.624254 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.425 local terms energy: -73.268109 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: 2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -124.239035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.239035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.239035 (E_RNA) where: Base-Base interactions energy: -55.965 where: short stacking energy: -40.556 Base-Backbone interact. energy: 0.479 local terms energy: -68.752817 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -3.110 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.311098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.311098 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.579 local terms energy: -119.845083 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -375.356573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.356573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.356573 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.369 local terms energy: -125.913627 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -31.634 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -369.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.782757 (E_RNA) where: Base-Base interactions energy: -242.574 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.001 local terms energy: -127.208277 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.224 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -367.307397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.307397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.307397 (E_RNA) where: Base-Base interactions energy: -249.187 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.809 local terms energy: -117.311149 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -372.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738937 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -116.794 Base-Backbone interact. energy: -1.157 local terms energy: -119.926026 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.344 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -272.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.916788 (E_RNA) where: Base-Base interactions energy: -176.433 where: short stacking energy: -72.360 Base-Backbone interact. energy: -1.163 local terms energy: -95.320615 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -310.997615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.997615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.997615 (E_RNA) where: Base-Base interactions energy: -222.020 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.247 local terms energy: -88.730507 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -231.188384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188384 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -56.645 Base-Backbone interact. energy: 0.898 local terms energy: -80.154111 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -115.169757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169757 (E_RNA) where: Base-Base interactions energy: -41.670 where: short stacking energy: -32.897 Base-Backbone interact. energy: -0.235 local terms energy: -73.265687 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -5.532 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -109.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.169175 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -32.121 Base-Backbone interact. energy: 0.253 local terms energy: -66.682664 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -391.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.663068 (E_RNA) where: Base-Base interactions energy: -259.958 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.407 local terms energy: -131.297867 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -383.197759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197759 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.431 local terms energy: -116.522569 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.890 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -372.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.851442 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.440 local terms energy: -118.740116 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -346.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256576 (E_RNA) where: Base-Base interactions energy: -241.571 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.018 local terms energy: -104.667659 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.760 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -343.827222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.827222 (E_RNA) where: Base-Base interactions energy: -239.789 where: short stacking energy: -98.123 Base-Backbone interact. energy: -1.230 local terms energy: -102.808686 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -29.712 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -311.862551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862551 (E_RNA) where: Base-Base interactions energy: -204.045 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.696 local terms energy: -107.121344 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -249.722907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.722907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.722907 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.410 local terms energy: -88.646232 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -13.062 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -263.116023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.116023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116023 (E_RNA) where: Base-Base interactions energy: -178.560 where: short stacking energy: -76.762 Base-Backbone interact. energy: 1.487 local terms energy: -86.043185 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -111.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.763296 (E_RNA) where: Base-Base interactions energy: -47.260 where: short stacking energy: -46.797 Base-Backbone interact. energy: 2.164 local terms energy: -66.667224 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -115.715391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.715391 (E_RNA) where: Base-Base interactions energy: -53.973 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.243 local terms energy: -61.498835 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -392.461655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461655 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.412 local terms energy: -123.367911 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.449 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -381.386637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.386637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.386637 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.066 local terms energy: -117.295634 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -375.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.237999 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -114.619 Base-Backbone interact. energy: -1.097 local terms energy: -117.837527 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -331.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698706 (E_RNA) where: Base-Base interactions energy: -220.793 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.156 local terms energy: -110.750192 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -30.266 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -323.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.417521 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -91.299 Base-Backbone interact. energy: 0.124 local terms energy: -102.844474 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.709 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -355.635133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.635133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.635133 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.026 local terms energy: -109.958822 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -305.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.992281 (E_RNA) where: Base-Base interactions energy: -209.658 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.193 local terms energy: -96.140995 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -284.968718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.968718 (E_RNA) where: Base-Base interactions energy: -185.763 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.086 local terms energy: -99.119508 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -108.242828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242828 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.830 local terms energy: -71.919966 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -106.378790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.378790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.378790 (E_RNA) where: Base-Base interactions energy: -36.448 where: short stacking energy: -31.615 Base-Backbone interact. energy: 3.086 local terms energy: -73.016728 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.398 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -376.500874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500874 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.285 local terms energy: -122.942013 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -391.776242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776242 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.016 local terms energy: -121.023018 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -373.228615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.228615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.228615 (E_RNA) where: Base-Base interactions energy: -256.756 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.395 local terms energy: -116.077238 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -340.130082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.130082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.130082 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.684 local terms energy: -120.240558 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -321.674360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.674360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.674360 (E_RNA) where: Base-Base interactions energy: -213.033 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.296 local terms energy: -108.345401 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -357.816454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.816454 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -104.114 Base-Backbone interact. energy: 0.758 local terms energy: -113.767428 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -309.568734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.568734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.568734 (E_RNA) where: Base-Base interactions energy: -201.425 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.015 local terms energy: -108.128041 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -26.520 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: 317 Temperature: 1.250000 Total energy: -288.136479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.136479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.136479 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -85.551 Base-Backbone interact. energy: 0.295 local terms energy: -99.009829 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -125.713527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.713527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.713527 (E_RNA) where: Base-Base interactions energy: -60.400 where: short stacking energy: -32.330 Base-Backbone interact. energy: -0.630 local terms energy: -64.683995 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: 6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -100.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.131431 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -20.003 Base-Backbone interact. energy: -2.050 local terms energy: -57.727062 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: 6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -392.574865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574865 (E_RNA) where: Base-Base interactions energy: -272.081 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.249 local terms energy: -120.245036 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -33.305 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: 318 Temperature: 0.950000 Total energy: -387.701513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.701513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701513 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.043 local terms energy: -127.146667 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -378.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.068153 (E_RNA) where: Base-Base interactions energy: -265.170 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.053 local terms energy: -112.845446 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -343.267698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.267698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.267698 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.411 local terms energy: -100.283354 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -367.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.630017 (E_RNA) where: Base-Base interactions energy: -257.696 where: short stacking energy: -115.363 Base-Backbone interact. energy: 0.643 local terms energy: -110.576624 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.822 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -314.379770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.379770 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.399 local terms energy: -105.714090 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -305.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288153 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -81.234 Base-Backbone interact. energy: 0.015 local terms energy: -103.222257 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -304.742198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742198 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.328 local terms energy: -95.064584 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -114.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.956593 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -31.276 Base-Backbone interact. energy: 1.588 local terms energy: -70.824327 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -106.744007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.744007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.744007 (E_RNA) where: Base-Base interactions energy: -43.560 where: short stacking energy: -37.245 Base-Backbone interact. energy: 0.866 local terms energy: -64.050611 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -12.405 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -389.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.998086 (E_RNA) where: Base-Base interactions energy: -266.704 where: short stacking energy: -115.645 Base-Backbone interact. energy: -1.388 local terms energy: -121.906494 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -398.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655226 (E_RNA) where: Base-Base interactions energy: -267.782 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.671 local terms energy: -130.202320 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.947 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -371.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.765337 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.474 local terms energy: -109.190041 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -373.077501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.077501 (E_RNA) where: Base-Base interactions energy: -251.446 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.006 local terms energy: -121.626030 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.417 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -346.616237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.616237 (E_RNA) where: Base-Base interactions energy: -236.421 where: short stacking energy: -105.534 Base-Backbone interact. energy: -1.023 local terms energy: -109.171615 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -315.964026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.964026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.964026 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -90.294 Base-Backbone interact. energy: -0.136 local terms energy: -101.189129 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.796 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -286.768345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.768345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.768345 (E_RNA) where: Base-Base interactions energy: -193.757 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.698 local terms energy: -92.312737 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -279.286083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.286083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286083 (E_RNA) where: Base-Base interactions energy: -186.797 where: short stacking energy: -77.121 Base-Backbone interact. energy: -1.188 local terms energy: -91.300673 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -17.954 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -131.329969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329969 (E_RNA) where: Base-Base interactions energy: -55.904 where: short stacking energy: -50.834 Base-Backbone interact. energy: -0.043 local terms energy: -75.382648 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -115.540541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540541 (E_RNA) where: Base-Base interactions energy: -59.614 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.181 local terms energy: -55.745311 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -398.463255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.463255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.463255 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.321 local terms energy: -132.228921 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -39.788 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -387.558514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.558514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.558514 (E_RNA) where: Base-Base interactions energy: -260.823 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.660 local terms energy: -126.075684 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -385.529144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.529144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.529144 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.000 local terms energy: -125.882059 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -375.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293264 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.575 local terms energy: -115.976943 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -323.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342809 (E_RNA) where: Base-Base interactions energy: -216.075 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.582 local terms energy: -106.686561 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -328.700604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.700604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.700604 (E_RNA) where: Base-Base interactions energy: -211.155 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.283 local terms energy: -117.262362 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -29.066 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -316.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907706 (E_RNA) where: Base-Base interactions energy: -219.793 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.246 local terms energy: -96.868964 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -219.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.763206 (E_RNA) where: Base-Base interactions energy: -131.043 where: short stacking energy: -62.002 Base-Backbone interact. energy: -1.274 local terms energy: -87.446847 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -111.356192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.356192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.356192 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.189 local terms energy: -58.528681 where: bonds (distance) C4'-P energy: -7.236 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -113.415159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.415159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.415159 (E_RNA) where: Base-Base interactions energy: -41.184 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.573 local terms energy: -71.658646 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -8.509 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: 321 Temperature: 0.900000 Total energy: -394.284768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.284768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.284768 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.119 local terms energy: -130.086381 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -384.073676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073676 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.011 local terms energy: -128.480069 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -390.453393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.453393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.453393 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.281 local terms energy: -124.767219 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.950 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -372.406753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406753 (E_RNA) where: Base-Base interactions energy: -254.774 where: short stacking energy: -105.424 Base-Backbone interact. energy: -0.399 local terms energy: -117.233508 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.165 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: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -315.256145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.256145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.256145 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -94.780 Base-Backbone interact. energy: -0.661 local terms energy: -103.978379 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -330.324426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.324426 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.274 local terms energy: -102.915959 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -308.465200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.465200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465200 (E_RNA) where: Base-Base interactions energy: -217.639 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.001 local terms energy: -90.825263 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -198.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.416950 (E_RNA) where: Base-Base interactions energy: -118.799 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.366 local terms energy: -79.251990 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -111.509949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.509949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.509949 (E_RNA) where: Base-Base interactions energy: -41.175 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.219 local terms energy: -70.115559 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -125.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053254 (E_RNA) where: Base-Base interactions energy: -54.980 where: short stacking energy: -41.590 Base-Backbone interact. energy: -0.087 local terms energy: -69.986482 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -388.125944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.125944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.125944 (E_RNA) where: Base-Base interactions energy: -264.381 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.000 local terms energy: -123.744927 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -383.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.937989 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.002 local terms energy: -117.984834 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -385.548114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.548114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.548114 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.616 local terms energy: -120.652894 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -363.534546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.534546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.534546 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -115.810 Base-Backbone interact. energy: 0.114 local terms energy: -115.598298 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -338.863140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.863140 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -93.165 Base-Backbone interact. energy: -0.405 local terms energy: -109.733139 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -310.474285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.474285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.474285 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.180 local terms energy: -101.056168 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -307.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.205005 (E_RNA) where: Base-Base interactions energy: -201.439 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.601 local terms energy: -105.165523 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -215.061456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.061456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061456 (E_RNA) where: Base-Base interactions energy: -146.603 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.758 local terms energy: -67.700073 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.446 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -122.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.344947 (E_RNA) where: Base-Base interactions energy: -48.082 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.176 local terms energy: -74.086611 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -9.145 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: 322 Temperature: 1.350000 Total energy: -110.358086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358086 (E_RNA) where: Base-Base interactions energy: -31.836 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.134 local terms energy: -78.388779 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -392.151955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151955 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.682 local terms energy: -132.296699 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -379.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396724 (E_RNA) where: Base-Base interactions energy: -264.207 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.006 local terms energy: -115.183592 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -374.100258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100258 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.607 local terms energy: -121.953920 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.509 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -361.795085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.795085 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.039 local terms energy: -112.457357 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -328.462788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462788 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.723 local terms energy: -110.202311 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -326.794170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.794170 (E_RNA) where: Base-Base interactions energy: -221.484 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.222 local terms energy: -105.088108 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -312.843740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.843740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843740 (E_RNA) where: Base-Base interactions energy: -214.018 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.442 local terms energy: -98.383401 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -214.299299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.299299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.299299 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.713 local terms energy: -95.182832 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -110.650861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.650861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.650861 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.354 local terms energy: -69.647150 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -100.883758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.883758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.883758 (E_RNA) where: Base-Base interactions energy: -31.314 where: short stacking energy: -21.076 Base-Backbone interact. energy: -0.360 local terms energy: -69.209762 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -386.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.474771 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -117.102 Base-Backbone interact. energy: 1.009 local terms energy: -128.576142 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -381.258056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258056 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.057 local terms energy: -123.554590 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.574 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -372.460707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460707 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.062 local terms energy: -119.693475 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -14.612 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -358.129491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.129491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.129491 (E_RNA) where: Base-Base interactions energy: -235.727 where: short stacking energy: -100.960 Base-Backbone interact. energy: -1.185 local terms energy: -121.218031 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -325.730482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.730482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.730482 (E_RNA) where: Base-Base interactions energy: -222.914 where: short stacking energy: -87.810 Base-Backbone interact. energy: -0.160 local terms energy: -102.656027 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -25.522 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -318.059883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.059883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.059883 (E_RNA) where: Base-Base interactions energy: -204.210 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.054 local terms energy: -113.796059 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -29.662 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -329.452148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.452148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.452148 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.756 local terms energy: -100.872495 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.107 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -259.447145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.447145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.447145 (E_RNA) where: Base-Base interactions energy: -152.946 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.902 local terms energy: -105.599637 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -111.763001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.763001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.763001 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.327 local terms energy: -67.461256 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: 5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -119.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.227715 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -40.284 Base-Backbone interact. energy: -0.409 local terms energy: -73.250001 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -7.401 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: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -401.562309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.562309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562309 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.101 local terms energy: -131.864689 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -35.682 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -384.294148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.294148 (E_RNA) where: Base-Base interactions energy: -266.242 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.326 local terms energy: -118.377745 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -388.433751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.433751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.433751 (E_RNA) where: Base-Base interactions energy: -271.596 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.250 local terms energy: -116.587782 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -374.631027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631027 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.168 local terms energy: -131.505519 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -329.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.869041 (E_RNA) where: Base-Base interactions energy: -238.582 where: short stacking energy: -96.098 Base-Backbone interact. energy: 0.326 local terms energy: -91.613202 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -321.472410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.472410 (E_RNA) where: Base-Base interactions energy: -222.155 where: short stacking energy: -97.505 Base-Backbone interact. energy: -0.310 local terms energy: -99.007278 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -304.114346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.114346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.114346 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.071 local terms energy: -101.292808 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -242.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.040386 (E_RNA) where: Base-Base interactions energy: -158.002 where: short stacking energy: -71.742 Base-Backbone interact. energy: -0.021 local terms energy: -84.017335 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -104.823837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.823837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.823837 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.584 local terms energy: -74.962869 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -104.262372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.262372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.262372 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -21.475 Base-Backbone interact. energy: 1.835 local terms energy: -73.024238 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -400.270283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.270283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270283 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.030 local terms energy: -133.654899 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -385.151876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.151876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151876 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.793 local terms energy: -124.335383 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -372.653152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.653152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.653152 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.568 local terms energy: -116.531975 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -363.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.188763 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.076 local terms energy: -122.700106 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -326.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.534849 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.395 local terms energy: -108.782116 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -307.034811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.034811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.034811 (E_RNA) where: Base-Base interactions energy: -212.149 where: short stacking energy: -86.422 Base-Backbone interact. energy: -0.056 local terms energy: -94.828969 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -285.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.926319 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.251 local terms energy: -87.615213 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -192.564902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.564902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.564902 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -60.658 Base-Backbone interact. energy: 0.241 local terms energy: -83.092744 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -12.121 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -112.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.586230 (E_RNA) where: Base-Base interactions energy: -45.004 where: short stacking energy: -27.402 Base-Backbone interact. energy: 1.884 local terms energy: -69.466366 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -122.772745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.772745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.772745 (E_RNA) where: Base-Base interactions energy: -48.664 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.079 local terms energy: -74.030050 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -391.536268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.536268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.536268 (E_RNA) where: Base-Base interactions energy: -265.891 where: short stacking energy: -119.133 Base-Backbone interact. energy: -1.970 local terms energy: -123.675171 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -388.861578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.861578 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.001 local terms energy: -127.591388 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -389.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930276 (E_RNA) where: Base-Base interactions energy: -268.653 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.173 local terms energy: -121.104806 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -363.861984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.861984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.861984 (E_RNA) where: Base-Base interactions energy: -242.703 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.433 local terms energy: -120.726565 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -316.840437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.840437 (E_RNA) where: Base-Base interactions energy: -207.828 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.067 local terms energy: -108.945609 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -23.254 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -314.651099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651099 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.018 local terms energy: -92.216822 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.530 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: 327 Temperature: 1.200000 Total energy: -301.454226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.454226 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.288 local terms energy: -91.969929 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -209.300483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.300483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.300483 (E_RNA) where: Base-Base interactions energy: -131.530 where: short stacking energy: -66.794 Base-Backbone interact. energy: 0.776 local terms energy: -78.546143 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -9.382 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -119.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.312328 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.821 local terms energy: -66.494054 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -4.574 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -104.060238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.060238 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.297 local terms energy: -56.369338 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -396.236295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.236295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236295 (E_RNA) where: Base-Base interactions energy: -269.718 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.006 local terms energy: -126.512227 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.295602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.295602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.295602 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -107.393 Base-Backbone interact. energy: 0.271 local terms energy: -122.082455 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -368.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617422 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.272 local terms energy: -116.673115 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -11.731 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -363.042671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.042671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.042671 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.014 local terms energy: -106.196762 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -17.972 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -349.517676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.517676 (E_RNA) where: Base-Base interactions energy: -224.925 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.883 local terms energy: -123.710166 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -293.386219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386219 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.103 local terms energy: -95.498392 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -23.886 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -320.044040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.044040 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.079 local terms energy: -109.293974 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -206.808153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.808153 (E_RNA) where: Base-Base interactions energy: -129.387 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.069 local terms energy: -77.352252 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -109.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.714723 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.255 local terms energy: -63.999062 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.077377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.077377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.077377 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -38.363 Base-Backbone interact. energy: 0.398 local terms energy: -71.793349 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428846 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.153 local terms energy: -127.420049 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.653 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -376.089914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.089914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089914 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.004 local terms energy: -121.600468 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.038 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -385.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569696 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.712 local terms energy: -121.472562 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -374.769167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.769167 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.708 local terms energy: -125.094466 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -344.025118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.025118 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.639 local terms energy: -114.203434 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.371 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -298.231603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.231603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.231603 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.100 local terms energy: -104.833559 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -299.232321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.232321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.232321 (E_RNA) where: Base-Base interactions energy: -203.232 where: short stacking energy: -78.967 Base-Backbone interact. energy: 0.821 local terms energy: -96.820582 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -210.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.774790 (E_RNA) where: Base-Base interactions energy: -136.965 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.222 local terms energy: -73.587782 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -110.038118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.038118 (E_RNA) where: Base-Base interactions energy: -32.528 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.212 local terms energy: -77.298773 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -2.107 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -117.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.325720 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -35.049 Base-Backbone interact. energy: -0.368 local terms energy: -75.425809 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -390.138824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138824 (E_RNA) where: Base-Base interactions energy: -265.508 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.015 local terms energy: -124.615673 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -384.984963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.984963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.984963 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.009 local terms energy: -123.582893 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -373.506508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.506508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.506508 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -119.955 Base-Backbone interact. energy: 1.437 local terms energy: -118.355569 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -34.956 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -362.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941895 (E_RNA) where: Base-Base interactions energy: -240.530 where: short stacking energy: -102.435 Base-Backbone interact. energy: 0.204 local terms energy: -122.616171 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -332.614614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.614614 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.095 local terms energy: -93.664972 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -26.279 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -306.236549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.236549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.236549 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.133 local terms energy: -110.579104 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -307.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.020490 (E_RNA) where: Base-Base interactions energy: -209.901 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.405 local terms energy: -96.714443 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -215.616305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.616305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.616305 (E_RNA) where: Base-Base interactions energy: -118.809 where: short stacking energy: -56.148 Base-Backbone interact. energy: -0.544 local terms energy: -96.263361 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -15.083 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -116.756160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.756160 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -47.456 Base-Backbone interact. energy: 0.670 local terms energy: -65.267130 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -101.003704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.003704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.003704 (E_RNA) where: Base-Base interactions energy: -33.009 where: short stacking energy: -30.246 Base-Backbone interact. energy: 0.926 local terms energy: -68.920663 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -392.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.999805 (E_RNA) where: Base-Base interactions energy: -265.561 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.028 local terms energy: -127.410573 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.668 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -383.824487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.824487 (E_RNA) where: Base-Base interactions energy: -260.666 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.152 local terms energy: -123.007000 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -381.837083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.837083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.837083 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.290 local terms energy: -124.927545 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -366.815489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.815489 (E_RNA) where: Base-Base interactions energy: -243.098 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.052 local terms energy: -123.665639 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.513 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -341.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.753997 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.196 local terms energy: -108.476747 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -290.145067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145067 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.109 local terms energy: -99.946377 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -301.621110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.621110 (E_RNA) where: Base-Base interactions energy: -202.314 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.128 local terms energy: -99.179142 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -214.529404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.529404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.529404 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -60.974 Base-Backbone interact. energy: -1.197 local terms energy: -85.379632 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -123.575065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.575065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.575065 (E_RNA) where: Base-Base interactions energy: -50.526 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.057 local terms energy: -72.991994 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -1.902 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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -97.956747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.956747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956747 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -30.142 Base-Backbone interact. energy: -1.097 local terms energy: -64.245492 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -395.554399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.554399 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -118.106 Base-Backbone interact. energy: -1.452 local terms energy: -126.824120 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -389.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.507845 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.010 local terms energy: -126.762626 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -383.501781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.501781 (E_RNA) where: Base-Base interactions energy: -261.400 where: short stacking energy: -118.171 Base-Backbone interact. energy: -0.013 local terms energy: -122.088594 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.311 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.911426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911426 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.156 local terms energy: -113.147218 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.364 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -348.622937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.622937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622937 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.207 local terms energy: -119.832805 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -262.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.265893 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.255 local terms energy: -89.023115 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -245.701959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.701959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.701959 (E_RNA) where: Base-Base interactions energy: -152.997 where: short stacking energy: -68.963 Base-Backbone interact. energy: 1.338 local terms energy: -94.042700 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -298.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.964520 (E_RNA) where: Base-Base interactions energy: -197.345 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.070 local terms energy: -101.549590 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -132.645682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.645682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.645682 (E_RNA) where: Base-Base interactions energy: -59.182 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.317 local terms energy: -73.147179 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.987 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -129.995197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.995197 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -51.151 Base-Backbone interact. energy: -0.128 local terms energy: -79.192985 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -399.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076619 (E_RNA) where: Base-Base interactions energy: -273.663 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.377 local terms energy: -125.037095 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -389.213290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.213290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213290 (E_RNA) where: Base-Base interactions energy: -265.955 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.576 local terms energy: -122.682855 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.726 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -383.035304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.035304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.035304 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.695 local terms energy: -120.349615 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.369 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -374.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.430452 (E_RNA) where: Base-Base interactions energy: -251.225 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.004 local terms energy: -123.200803 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.711 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -320.805416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.805416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.805416 (E_RNA) where: Base-Base interactions energy: -223.307 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.807 local terms energy: -96.690897 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -254.208142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.208142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.208142 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.535 local terms energy: -87.406550 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -245.293782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.293782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.293782 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.906 local terms energy: -82.608184 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -303.106339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.106339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.106339 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -95.875 Base-Backbone interact. energy: 0.880 local terms energy: -93.725771 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -27.943 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -113.915134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.915134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.915134 (E_RNA) where: Base-Base interactions energy: -51.747 where: short stacking energy: -35.393 Base-Backbone interact. energy: -0.609 local terms energy: -61.558866 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -0.124 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: 333 Temperature: 1.350000 Total energy: -105.377994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.377994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377994 (E_RNA) where: Base-Base interactions energy: -54.103 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.267 local terms energy: -51.008101 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -386.916749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916749 (E_RNA) where: Base-Base interactions energy: -258.459 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.003 local terms energy: -128.453951 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -379.789758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.789758 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -113.194 Base-Backbone interact. energy: -1.479 local terms energy: -121.743427 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.304 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -379.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236475 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.332 local terms energy: -116.857360 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -363.606936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.606936 (E_RNA) where: Base-Base interactions energy: -243.462 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.003 local terms energy: -120.142597 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -331.257804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.257804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.257804 (E_RNA) where: Base-Base interactions energy: -238.993 where: short stacking energy: -96.206 Base-Backbone interact. energy: -0.493 local terms energy: -91.771837 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -293.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.465814 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -94.348 Base-Backbone interact. energy: 0.205 local terms energy: -95.357915 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -27.808 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -336.977940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.977940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.977940 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.205 local terms energy: -102.190492 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -232.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733157 (E_RNA) where: Base-Base interactions energy: -150.589 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.654 local terms energy: -81.489984 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -16.507 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -124.680151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.680151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.680151 (E_RNA) where: Base-Base interactions energy: -56.948 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.166 local terms energy: -67.565259 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -113.212807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.212807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.212807 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -36.357 Base-Backbone interact. energy: -0.475 local terms energy: -74.594536 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -395.668505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.668505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.668505 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.127 local terms energy: -118.679698 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -388.045784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.045784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045784 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.357 local terms energy: -118.541237 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -378.338709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.338709 (E_RNA) where: Base-Base interactions energy: -254.334 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.005 local terms energy: -123.999948 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.527 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -367.400282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.400282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.400282 (E_RNA) where: Base-Base interactions energy: -246.172 where: short stacking energy: -113.928 Base-Backbone interact. energy: -0.024 local terms energy: -121.204336 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -329.923050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.923050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.923050 (E_RNA) where: Base-Base interactions energy: -217.749 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.177 local terms energy: -111.997668 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -346.703996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703996 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -106.052 Base-Backbone interact. energy: 0.373 local terms energy: -110.758245 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -276.713352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.713352 (E_RNA) where: Base-Base interactions energy: -188.303 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.699 local terms energy: -87.711812 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -17.308 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -239.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.887613 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.949 local terms energy: -98.399231 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -115.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.676938 (E_RNA) where: Base-Base interactions energy: -35.615 where: short stacking energy: -35.188 Base-Backbone interact. energy: -1.437 local terms energy: -78.624870 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -7.510 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -108.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.337882 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.508 local terms energy: -68.313693 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: 4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -400.109361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109361 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.008 local terms energy: -129.623506 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.660 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -397.339924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.339924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.339924 (E_RNA) where: Base-Base interactions energy: -272.762 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.005 local terms energy: -124.573473 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -39.124 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: 336 Temperature: 1.000000 Total energy: -382.762897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.762897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.762897 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.006 local terms energy: -112.713702 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -374.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.195820 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.001 local terms energy: -124.327343 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -356.963502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.963502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.963502 (E_RNA) where: Base-Base interactions energy: -242.210 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.686 local terms energy: -114.067525 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.954 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -314.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342053 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.495 local terms energy: -88.744993 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -24.854 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -274.314708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314708 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.288 local terms energy: -90.094203 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -233.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429334 (E_RNA) where: Base-Base interactions energy: -143.194 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.628 local terms energy: -89.606857 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -111.594465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594465 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -37.523 Base-Backbone interact. energy: -0.385 local terms energy: -69.667085 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -100.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.809185 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -20.151 Base-Backbone interact. energy: -0.168 local terms energy: -70.960124 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -400.463105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.463105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463105 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.073 local terms energy: -131.164900 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -379.889029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889029 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.017 local terms energy: -119.686415 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -376.979464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.979464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.979464 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.022 local terms energy: -120.027687 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -365.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572445 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -107.461 Base-Backbone interact. energy: 1.539 local terms energy: -120.897491 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.783 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -361.838011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.838011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838011 (E_RNA) where: Base-Base interactions energy: -246.236 where: short stacking energy: -101.272 Base-Backbone interact. energy: 1.490 local terms energy: -117.091997 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -319.335260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.335260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335260 (E_RNA) where: Base-Base interactions energy: -219.235 where: short stacking energy: -85.178 Base-Backbone interact. energy: -0.007 local terms energy: -100.093096 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -284.425830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425830 (E_RNA) where: Base-Base interactions energy: -180.248 where: short stacking energy: -79.997 Base-Backbone interact. energy: 0.017 local terms energy: -104.195016 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -248.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998703 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.045 local terms energy: -92.781730 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -122.223704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.223704 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -40.928 Base-Backbone interact. energy: 0.886 local terms energy: -75.135571 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -115.025194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.025194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.025194 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -40.673 Base-Backbone interact. energy: -0.395 local terms energy: -73.663679 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -388.808922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.808922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.808922 (E_RNA) where: Base-Base interactions energy: -267.198 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.397 local terms energy: -121.213556 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -391.770699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.770699 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.014 local terms energy: -129.319364 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -366.740573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.740573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.740573 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.030 local terms energy: -110.320125 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -10.667 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -373.402666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402666 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.687 local terms energy: -117.591229 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.749 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -361.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.911799 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.041 local terms energy: -112.452419 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -18.600 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -326.254496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.254496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254496 (E_RNA) where: Base-Base interactions energy: -237.365 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.609 local terms energy: -88.279744 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -295.426944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.426944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.426944 (E_RNA) where: Base-Base interactions energy: -193.168 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.602 local terms energy: -101.657469 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -279.117458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117458 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.037 local terms energy: -89.079111 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -119.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.973842 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -24.174 Base-Backbone interact. energy: 0.443 local terms energy: -74.630833 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -118.476216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.476216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.476216 (E_RNA) where: Base-Base interactions energy: -33.580 where: short stacking energy: -29.298 Base-Backbone interact. energy: 1.385 local terms energy: -86.281253 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -393.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.532225 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.024 local terms energy: -128.859708 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -378.415279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.415279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.415279 (E_RNA) where: Base-Base interactions energy: -244.886 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.403 local terms energy: -133.125771 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -34.742 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -385.287876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287876 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.012 local terms energy: -123.499665 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.865 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -372.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.070955 (E_RNA) where: Base-Base interactions energy: -258.287 where: short stacking energy: -117.777 Base-Backbone interact. energy: -1.038 local terms energy: -112.745124 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -14.946 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -354.632064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632064 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.003 local terms energy: -112.217594 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -325.432057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.432057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432057 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.322 local terms energy: -103.518769 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -322.294234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.294234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.294234 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -92.837 Base-Backbone interact. energy: 0.190 local terms energy: -103.380439 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.835 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -224.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094054 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -59.800 Base-Backbone interact. energy: 0.792 local terms energy: -82.228557 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -10.439 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -118.294502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.294502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.294502 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.142 local terms energy: -76.363698 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -112.587444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.587444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.587444 (E_RNA) where: Base-Base interactions energy: -32.847 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.445 local terms energy: -79.295528 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -400.625900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.625900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625900 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -127.225 Base-Backbone interact. energy: -1.694 local terms energy: -129.277220 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -396.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.662239 (E_RNA) where: Base-Base interactions energy: -268.845 where: short stacking energy: -120.676 Base-Backbone interact. energy: -1.579 local terms energy: -126.237978 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -380.414574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.414574 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.351 local terms energy: -118.620816 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.684 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -375.806592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.806592 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.322 local terms energy: -121.419702 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -325.208881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.208881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208881 (E_RNA) where: Base-Base interactions energy: -215.305 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.208 local terms energy: -109.696134 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -350.755360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755360 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -104.955 Base-Backbone interact. energy: 0.846 local terms energy: -105.136425 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -324.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440440 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.237 local terms energy: -102.729567 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.237 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -176.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.211984 (E_RNA) where: Base-Base interactions energy: -99.279 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.379 local terms energy: -76.554243 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -195.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.669036 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -40.094 Base-Backbone interact. energy: -0.080 local terms energy: -92.871883 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -101.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.022323 (E_RNA) where: Base-Base interactions energy: -26.599 where: short stacking energy: -20.000 Base-Backbone interact. energy: -0.141 local terms energy: -74.282216 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: 4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -394.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.062274 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.007 local terms energy: -128.967447 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -389.446486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.446486 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.617 local terms energy: -128.699280 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -380.815627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.815627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.815627 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.324 local terms energy: -126.176469 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -39.716 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -368.646381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646381 (E_RNA) where: Base-Base interactions energy: -257.367 where: short stacking energy: -112.965 Base-Backbone interact. energy: 0.941 local terms energy: -112.219769 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -35.717 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -323.058171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.058171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.058171 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -88.554 Base-Backbone interact. energy: 0.012 local terms energy: -94.397734 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -362.889073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.889073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.889073 (E_RNA) where: Base-Base interactions energy: -244.300 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.281 local terms energy: -118.307655 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -312.630102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.630102 (E_RNA) where: Base-Base interactions energy: -200.948 where: short stacking energy: -87.370 Base-Backbone interact. energy: 0.009 local terms energy: -111.690516 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -179.790868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790868 (E_RNA) where: Base-Base interactions energy: -102.101 where: short stacking energy: -42.738 Base-Backbone interact. energy: 0.508 local terms energy: -78.197854 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -182.653749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.653749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.653749 (E_RNA) where: Base-Base interactions energy: -103.889 where: short stacking energy: -51.533 Base-Backbone interact. energy: -0.186 local terms energy: -78.578559 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -5.073 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -105.844939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.844939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844939 (E_RNA) where: Base-Base interactions energy: -40.342 where: short stacking energy: -35.996 Base-Backbone interact. energy: 1.516 local terms energy: -67.018796 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -373.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.952880 (E_RNA) where: Base-Base interactions energy: -255.855 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.060 local terms energy: -118.038612 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -380.153898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.153898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.153898 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -110.470 Base-Backbone interact. energy: -1.376 local terms energy: -119.530325 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.327 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -391.270135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.270135 (E_RNA) where: Base-Base interactions energy: -271.820 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.001 local terms energy: -119.448305 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -370.209741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209741 (E_RNA) where: Base-Base interactions energy: -240.943 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.009 local terms energy: -129.258101 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -361.594440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.594440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594440 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -111.645 Base-Backbone interact. energy: -0.032 local terms energy: -111.623058 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -312.137900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.137900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.137900 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.499 local terms energy: -107.244487 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -305.823600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823600 (E_RNA) where: Base-Base interactions energy: -206.199 where: short stacking energy: -84.659 Base-Backbone interact. energy: -1.008 local terms energy: -98.616219 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -26.445 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: 342 Temperature: 1.250000 Total energy: -164.705612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.705612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.705612 (E_RNA) where: Base-Base interactions energy: -86.012 where: short stacking energy: -38.932 Base-Backbone interact. energy: 0.451 local terms energy: -79.144121 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -120.503693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.503693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.503693 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.103 local terms energy: -73.921115 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -157.128447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.128447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.128447 (E_RNA) where: Base-Base interactions energy: -93.199 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.042 local terms energy: -63.887335 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -2.712 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -374.848814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.848814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.848814 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.328 local terms energy: -120.603433 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.016 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: 343 Temperature: 0.950000 Total energy: -388.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.308588 (E_RNA) where: Base-Base interactions energy: -262.627 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.054 local terms energy: -125.627568 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -364.753270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753270 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.165 local terms energy: -112.857197 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -31.768 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: 343 Temperature: 1.050000 Total energy: -369.901333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901333 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.406 local terms energy: -118.227323 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -353.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.912844 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.726 local terms energy: -115.138220 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -305.110291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.110291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.110291 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -90.210 Base-Backbone interact. energy: -0.264 local terms energy: -105.573209 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -310.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.348366 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.137 local terms energy: -107.890864 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -158.959908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.959908 (E_RNA) where: Base-Base interactions energy: -89.658 where: short stacking energy: -42.555 Base-Backbone interact. energy: 1.507 local terms energy: -70.808264 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -117.793240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.793240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.793240 (E_RNA) where: Base-Base interactions energy: -55.819 where: short stacking energy: -40.774 Base-Backbone interact. energy: 4.053 local terms energy: -66.027691 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -120.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072065 (E_RNA) where: Base-Base interactions energy: -56.219 where: short stacking energy: -23.448 Base-Backbone interact. energy: -1.381 local terms energy: -62.471562 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -389.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.792261 (E_RNA) where: Base-Base interactions energy: -266.446 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.044 local terms energy: -123.302376 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.143 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -390.378916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.378916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.378916 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -115.070 Base-Backbone interact. energy: -1.069 local terms energy: -131.075414 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -370.852895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852895 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.311 local terms energy: -119.789020 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -370.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393160 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.619 local terms energy: -117.484422 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -357.998639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.998639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.998639 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.051 local terms energy: -120.199102 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.230 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -329.924985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.924985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.924985 (E_RNA) where: Base-Base interactions energy: -223.373 where: short stacking energy: -102.921 Base-Backbone interact. energy: 0.137 local terms energy: -106.688437 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -306.619739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.619739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619739 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.150 local terms energy: -103.768085 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -129.124928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.124928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.124928 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.280 local terms energy: -74.518229 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -112.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.247476 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -33.149 Base-Backbone interact. energy: 0.055 local terms energy: -72.025986 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -114.137173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.137173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.137173 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -25.488 Base-Backbone interact. energy: 0.136 local terms energy: -72.198008 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.316 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -393.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.007816 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.499 local terms energy: -122.675700 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.192 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -380.561415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561415 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.021 local terms energy: -111.376972 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -377.084526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.084526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.084526 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.077 local terms energy: -113.142025 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.031 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -372.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.075237 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.907 local terms energy: -122.551031 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -350.861701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.861701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.861701 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.222 local terms energy: -111.301037 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.877 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -360.562246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.562246 (E_RNA) where: Base-Base interactions energy: -238.983 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.031 local terms energy: -121.547780 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -12.161 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -297.356514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.356514 (E_RNA) where: Base-Base interactions energy: -195.026 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.292 local terms energy: -102.038292 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -136.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.831243 (E_RNA) where: Base-Base interactions energy: -57.313 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.228 local terms energy: -79.290503 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -7.907 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -129.661475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.661475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.661475 (E_RNA) where: Base-Base interactions energy: -52.427 where: short stacking energy: -40.479 Base-Backbone interact. energy: -0.207 local terms energy: -77.028272 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -108.143965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.143965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.143965 (E_RNA) where: Base-Base interactions energy: -35.579 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.797 local terms energy: -71.767536 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.857 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -388.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054488 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.033 local terms energy: -128.930375 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.280 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -383.332901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.332901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.332901 (E_RNA) where: Base-Base interactions energy: -257.411 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.233 local terms energy: -125.689570 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -380.269381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.269381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.269381 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -115.428 Base-Backbone interact. energy: -2.189 local terms energy: -117.136118 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -371.303037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.303037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.303037 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.802 local terms energy: -121.184166 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.635 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -354.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954451 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.625 local terms energy: -105.256028 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -32.115 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -338.746595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746595 (E_RNA) where: Base-Base interactions energy: -227.170 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.718 local terms energy: -110.858238 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -322.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.426102 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.309 local terms energy: -109.817316 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.889 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -117.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288505 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.868 local terms energy: -73.829702 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -8.104 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -107.818009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818009 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -39.339 Base-Backbone interact. energy: -1.515 local terms energy: -59.276719 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -117.238405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.238405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.238405 (E_RNA) where: Base-Base interactions energy: -53.998 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.117 local terms energy: -63.123407 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -398.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190101 (E_RNA) where: Base-Base interactions energy: -265.953 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.327 local terms energy: -131.909966 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -382.361607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.361607 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.003 local terms energy: -123.638830 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -374.557918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.557918 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.018 local terms energy: -124.502622 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.962 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -361.361418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361418 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.775 local terms energy: -114.504238 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -371.641684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.641684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.641684 (E_RNA) where: Base-Base interactions energy: -253.826 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.008 local terms energy: -117.807011 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.962 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -328.990853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.990853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.990853 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -102.463 Base-Backbone interact. energy: -0.351 local terms energy: -106.909429 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -332.731000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.731000 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -90.526 Base-Backbone interact. energy: -0.825 local terms energy: -105.544106 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -26.905 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: 347 Temperature: 1.250000 Total energy: -141.191323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.191323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.191323 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.786 local terms energy: -74.026106 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -120.516176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516176 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.260 local terms energy: -71.683934 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -3.840 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: 347 Temperature: 1.350000 Total energy: -102.906510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.906510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.906510 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.377 local terms energy: -66.063032 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.599874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599874 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -112.287 Base-Backbone interact. energy: -1.405 local terms energy: -125.532597 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -386.752622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.752622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.752622 (E_RNA) where: Base-Base interactions energy: -259.603 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.391 local terms energy: -126.759069 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.049 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -363.131216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131216 (E_RNA) where: Base-Base interactions energy: -253.357 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.675 local terms energy: -109.098586 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -364.069347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.069347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069347 (E_RNA) where: Base-Base interactions energy: -251.320 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.249 local terms energy: -112.499974 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -363.440947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.440947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.440947 (E_RNA) where: Base-Base interactions energy: -244.596 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.380 local terms energy: -119.224669 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -33.858 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -317.907937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.907937 (E_RNA) where: Base-Base interactions energy: -207.404 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.091 local terms energy: -110.412515 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -29.473 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -348.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.736845 (E_RNA) where: Base-Base interactions energy: -241.022 where: short stacking energy: -98.735 Base-Backbone interact. energy: 0.603 local terms energy: -108.317645 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -130.245066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245066 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.540 local terms energy: -74.653193 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.266 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -120.755090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.755090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.755090 (E_RNA) where: Base-Base interactions energy: -47.872 where: short stacking energy: -30.987 Base-Backbone interact. energy: -0.510 local terms energy: -72.372984 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -111.331351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.331351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.331351 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -33.962 Base-Backbone interact. energy: 1.382 local terms energy: -68.884075 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: 0.088 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -398.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725669 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.098 local terms energy: -128.502255 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -391.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517189 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.002 local terms energy: -128.653710 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -380.044941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.044941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.044941 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.021 local terms energy: -125.317751 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.084 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -372.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.584711 (E_RNA) where: Base-Base interactions energy: -251.432 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.062 local terms energy: -121.090760 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -361.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.860434 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.014 local terms energy: -117.085622 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -335.584825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.584825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.584825 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.675 local terms energy: -107.255752 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -28.218 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: 349 Temperature: 1.200000 Total energy: -308.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.862115 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.297 local terms energy: -88.647040 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -18.364 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -124.229205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.229205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.229205 (E_RNA) where: Base-Base interactions energy: -55.917 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.512 local terms energy: -67.799450 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -117.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.957328 (E_RNA) where: Base-Base interactions energy: -52.010 where: short stacking energy: -30.197 Base-Backbone interact. energy: -0.528 local terms energy: -65.419060 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: 4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -105.080378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.080378 (E_RNA) where: Base-Base interactions energy: -33.037 where: short stacking energy: -31.977 Base-Backbone interact. energy: 0.166 local terms energy: -72.209551 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -390.764063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764063 (E_RNA) where: Base-Base interactions energy: -268.900 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.850 local terms energy: -121.013550 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -390.324051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.324051 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.013 local terms energy: -133.689736 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.631 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -379.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.087351 (E_RNA) where: Base-Base interactions energy: -258.467 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.592 local terms energy: -120.028417 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -379.764033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.764033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.764033 (E_RNA) where: Base-Base interactions energy: -252.926 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.003 local terms energy: -126.835443 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.247 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -362.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878106 (E_RNA) where: Base-Base interactions energy: -240.001 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.636 local terms energy: -122.240388 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -341.821924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821924 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -106.355 Base-Backbone interact. energy: 0.933 local terms energy: -112.185242 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.321 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -294.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877447 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.852 local terms energy: -101.762214 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -114.703435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.703435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703435 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -32.224 Base-Backbone interact. energy: 0.002 local terms energy: -63.941841 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 1.419 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -110.388708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388708 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -33.140 Base-Backbone interact. energy: 0.459 local terms energy: -66.034195 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -147.892594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.892594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.892594 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -30.690 Base-Backbone interact. energy: -1.048 local terms energy: -67.855205 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -386.219756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.219756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.219756 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.129 local terms energy: -133.413255 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.886 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -387.610170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.610170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.610170 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.635 local terms energy: -123.011949 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -387.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.946455 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.035 local terms energy: -119.906157 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -378.591822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.591822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.591822 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -117.222 Base-Backbone interact. energy: 0.367 local terms energy: -116.395758 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -34.851 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -373.434252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434252 (E_RNA) where: Base-Base interactions energy: -259.483 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.127 local terms energy: -113.824806 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -315.392657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.392657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.392657 (E_RNA) where: Base-Base interactions energy: -209.900 where: short stacking energy: -84.579 Base-Backbone interact. energy: 0.025 local terms energy: -105.517200 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -12.934 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -313.324969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.324969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.324969 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -93.976 Base-Backbone interact. energy: 0.108 local terms energy: -105.725912 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -27.322 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -115.037104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.037104 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -37.478 Base-Backbone interact. energy: -0.266 local terms energy: -75.636856 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -9.530 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -116.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.938916 (E_RNA) where: Base-Base interactions energy: -42.582 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.841 local terms energy: -73.515446 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -112.597922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597922 (E_RNA) where: Base-Base interactions energy: -49.469 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.121 local terms energy: -63.007355 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -5.709 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -387.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.395397 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.083 local terms energy: -121.518138 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -387.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.891482 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.010 local terms energy: -122.869425 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -387.786256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.786256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.786256 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.008 local terms energy: -129.279807 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -374.958597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.958597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958597 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -119.140 Base-Backbone interact. energy: 0.818 local terms energy: -114.713790 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -365.097436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.097436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097436 (E_RNA) where: Base-Base interactions energy: -253.990 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.045 local terms energy: -111.061941 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -338.589099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.589099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.589099 (E_RNA) where: Base-Base interactions energy: -225.333 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.073 local terms energy: -113.183464 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -321.845577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.845577 (E_RNA) where: Base-Base interactions energy: -221.297 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.059 local terms energy: -100.489560 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -108.753695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.753695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.753695 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.317 local terms energy: -72.219573 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -108.988826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.988826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988826 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.141 local terms energy: -58.503383 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -114.238658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.238658 (E_RNA) where: Base-Base interactions energy: -39.924 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.583 local terms energy: -73.731481 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -387.688189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.688189 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -114.738 Base-Backbone interact. energy: -0.335 local terms energy: -119.800441 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -386.733284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.733284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733284 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.022 local terms energy: -129.825237 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -381.316408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.316408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.316408 (E_RNA) where: Base-Base interactions energy: -267.979 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.702 local terms energy: -112.634659 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -374.790010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790010 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.002 local terms energy: -111.489616 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.223 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -356.556522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.556522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.556522 (E_RNA) where: Base-Base interactions energy: -237.465 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.220 local terms energy: -118.871111 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -348.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.711976 (E_RNA) where: Base-Base interactions energy: -240.307 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.048 local terms energy: -108.356900 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -314.464913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.464913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.464913 (E_RNA) where: Base-Base interactions energy: -206.551 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.010 local terms energy: -107.903842 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -120.807277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.807277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.807277 (E_RNA) where: Base-Base interactions energy: -51.769 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.095 local terms energy: -68.942691 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -123.834096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.834096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.834096 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -39.501 Base-Backbone interact. energy: -1.097 local terms energy: -75.301042 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -113.369290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.369290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.369290 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -24.280 Base-Backbone interact. energy: 2.813 local terms energy: -69.174125 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -392.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.068226 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.046 local terms energy: -126.218410 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -381.677698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677698 (E_RNA) where: Base-Base interactions energy: -261.978 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.341 local terms energy: -119.358927 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -380.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.025869 (E_RNA) where: Base-Base interactions energy: -257.152 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.002 local terms energy: -122.872218 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -373.193358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.193358 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.104 local terms energy: -108.776040 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -347.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.024310 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.050 local terms energy: -110.041126 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -330.609735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.609735 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -96.537 Base-Backbone interact. energy: 0.200 local terms energy: -112.317968 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -297.760442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.760442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.760442 (E_RNA) where: Base-Base interactions energy: -202.271 where: short stacking energy: -90.916 Base-Backbone interact. energy: -0.152 local terms energy: -95.336745 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -20.404 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -126.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.062483 (E_RNA) where: Base-Base interactions energy: -49.324 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.276 local terms energy: -76.462120 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -115.463899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.463899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.463899 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.160 local terms energy: -69.130104 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -103.618975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.618975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.618975 (E_RNA) where: Base-Base interactions energy: -32.748 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.486 local terms energy: -70.384612 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -387.704152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.704152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.704152 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.051 local terms energy: -126.240143 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.057 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -397.684473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.684473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.684473 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.001 local terms energy: -132.626656 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -380.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.812935 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.593 local terms energy: -119.103967 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.449 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -357.490877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.490877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.490877 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.390 local terms energy: -115.384085 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -350.023094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.023094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.023094 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -105.625 Base-Backbone interact. energy: 0.502 local terms energy: -119.750372 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -304.641953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.641953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.641953 (E_RNA) where: Base-Base interactions energy: -209.385 where: short stacking energy: -85.858 Base-Backbone interact. energy: -0.169 local terms energy: -95.088632 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -310.814799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.814799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814799 (E_RNA) where: Base-Base interactions energy: -202.617 where: short stacking energy: -99.578 Base-Backbone interact. energy: -0.711 local terms energy: -107.486734 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -143.789083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.789083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.789083 (E_RNA) where: Base-Base interactions energy: -55.580 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.091 local terms energy: -88.117878 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -131.533713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.533713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.533713 (E_RNA) where: Base-Base interactions energy: -55.925 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.395 local terms energy: -75.213759 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -104.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.781052 (E_RNA) where: Base-Base interactions energy: -44.855 where: short stacking energy: -29.970 Base-Backbone interact. energy: -0.317 local terms energy: -59.608536 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -394.342575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.342575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.342575 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.005 local terms energy: -123.949694 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.108 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -386.845154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.845154 (E_RNA) where: Base-Base interactions energy: -267.837 where: short stacking energy: -121.812 Base-Backbone interact. energy: -1.829 local terms energy: -117.179072 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -379.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095252 (E_RNA) where: Base-Base interactions energy: -256.691 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.298 local terms energy: -122.106383 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.206 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -377.516809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.516809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.516809 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -112.310 Base-Backbone interact. energy: -1.027 local terms energy: -117.603654 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.919 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -367.632090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.632090 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -114.169 Base-Backbone interact. energy: -0.885 local terms energy: -118.453493 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -19.886 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -299.786945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786945 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.181 local terms energy: -87.206269 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -22.659 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -360.064796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.064796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.064796 (E_RNA) where: Base-Base interactions energy: -249.049 where: short stacking energy: -108.835 Base-Backbone interact. energy: -0.556 local terms energy: -110.459218 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -116.407950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.407950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.407950 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.709 local terms energy: -80.642166 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -122.312533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.312533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.312533 (E_RNA) where: Base-Base interactions energy: -47.956 where: short stacking energy: -39.435 Base-Backbone interact. energy: 0.510 local terms energy: -74.866370 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -14.455 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -109.920149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920149 (E_RNA) where: Base-Base interactions energy: -31.498 where: short stacking energy: -30.850 Base-Backbone interact. energy: 0.778 local terms energy: -79.200045 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -397.663268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.663268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.663268 (E_RNA) where: Base-Base interactions energy: -276.776 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.406 local terms energy: -120.481873 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.502 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: 357 Temperature: 0.950000 Total energy: -383.336054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336054 (E_RNA) where: Base-Base interactions energy: -258.641 where: short stacking energy: -113.008 Base-Backbone interact. energy: 0.635 local terms energy: -125.330129 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.989 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -379.818893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818893 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.703 local terms energy: -116.531251 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.140 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -375.602629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602629 (E_RNA) where: Base-Base interactions energy: -258.542 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.674 local terms energy: -116.386940 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -355.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.543470 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.817 local terms energy: -108.284869 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -35.892 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -367.558190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.558190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.558190 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.419 local terms energy: -110.702083 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -290.669741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.669741 (E_RNA) where: Base-Base interactions energy: -190.550 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.181 local terms energy: -99.938535 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -24.442 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -121.648439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.648439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.648439 (E_RNA) where: Base-Base interactions energy: -49.221 where: short stacking energy: -48.407 Base-Backbone interact. energy: 0.362 local terms energy: -72.790090 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -101.605496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.605496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.605496 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -37.587 Base-Backbone interact. energy: 1.951 local terms energy: -63.777473 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -109.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848913 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.048 local terms energy: -61.943240 where: bonds (distance) C4'-P energy: -5.586 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -7.067 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -394.175559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.175559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.175559 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.366 local terms energy: -124.715983 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -387.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.951592 (E_RNA) where: Base-Base interactions energy: -270.056 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.001 local terms energy: -117.894214 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -386.968408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968408 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.007 local terms energy: -122.887306 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -378.857120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.857120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.857120 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.059 local terms energy: -128.230186 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.831 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -366.678347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.678347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.678347 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.041 local terms energy: -121.764868 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -353.370921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.370921 (E_RNA) where: Base-Base interactions energy: -240.729 where: short stacking energy: -103.920 Base-Backbone interact. energy: 0.222 local terms energy: -112.863240 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -305.093593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093593 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.492 local terms energy: -88.001642 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -14.112 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -130.783017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.783017 (E_RNA) where: Base-Base interactions energy: -58.522 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.039 local terms energy: -72.221281 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -109.376552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376552 (E_RNA) where: Base-Base interactions energy: -38.358 where: short stacking energy: -34.490 Base-Backbone interact. energy: -1.421 local terms energy: -69.598152 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -123.600113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.600113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600113 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.513 local terms energy: -75.161791 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.367 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -394.835298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.835298 (E_RNA) where: Base-Base interactions energy: -279.787 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.018 local terms energy: -115.030025 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -6.480 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -388.080150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.080150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080150 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.958 local terms energy: -121.695215 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.953 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -369.130789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130789 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.396 local terms energy: -118.074928 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.769 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -371.406319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.406319 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -103.205 Base-Backbone interact. energy: 0.360 local terms energy: -113.900892 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -17.905 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -370.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.324154 (E_RNA) where: Base-Base interactions energy: -253.829 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.076 local terms energy: -116.419241 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -305.485059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.485059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.485059 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.038 local terms energy: -98.951847 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -299.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.178402 (E_RNA) where: Base-Base interactions energy: -194.514 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.704 local terms energy: -103.960772 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -118.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.455682 (E_RNA) where: Base-Base interactions energy: -41.885 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.444 local terms energy: -76.127212 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -112.419718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.419718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.419718 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.197 local terms energy: -62.270369 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -110.843965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.843965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.843965 (E_RNA) where: Base-Base interactions energy: -41.303 where: short stacking energy: -35.256 Base-Backbone interact. energy: -0.439 local terms energy: -69.101676 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -399.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.288844 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -125.031 Base-Backbone interact. energy: -1.123 local terms energy: -128.802882 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -385.674518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.674518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.674518 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.001 local terms energy: -125.191042 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -383.021299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021299 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -113.516 Base-Backbone interact. energy: -0.411 local terms energy: -126.038739 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -370.983312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.983312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983312 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.453 local terms energy: -117.849194 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -357.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.430934 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -108.948 Base-Backbone interact. energy: 0.963 local terms energy: -112.957978 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -335.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.523313 (E_RNA) where: Base-Base interactions energy: -223.850 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.007 local terms energy: -111.666348 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -306.234827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.234827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.234827 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.287 local terms energy: -103.413297 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -135.754946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.754946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.754946 (E_RNA) where: Base-Base interactions energy: -57.124 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.250 local terms energy: -78.381424 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -125.528112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528112 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -33.192 Base-Backbone interact. energy: -1.173 local terms energy: -78.051974 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -7.408 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -111.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.291295 (E_RNA) where: Base-Base interactions energy: -53.997 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.727 local terms energy: -56.566445 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: 5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.701267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.701267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.701267 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -123.047 Base-Backbone interact. energy: -1.618 local terms energy: -117.056905 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -380.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779239 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.011 local terms energy: -122.843649 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -371.335074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335074 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -110.854 Base-Backbone interact. energy: 0.664 local terms energy: -115.134253 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -364.163074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.163074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.163074 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.003 local terms energy: -122.028298 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -365.927939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927939 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.309 local terms energy: -120.941318 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -336.241725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.241725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.241725 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.061 local terms energy: -94.075599 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -304.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.869848 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.085 local terms energy: -97.140438 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -126.911048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.911048 (E_RNA) where: Base-Base interactions energy: -49.533 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.802 local terms energy: -76.575805 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -133.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.962392 (E_RNA) where: Base-Base interactions energy: -52.084 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.199 local terms energy: -81.679065 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -7.158 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -111.826581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.826581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.826581 (E_RNA) where: Base-Base interactions energy: -39.467 where: short stacking energy: -29.579 Base-Backbone interact. energy: 1.208 local terms energy: -73.567456 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -14.269 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -386.942073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.942073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.942073 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.218 local terms energy: -122.310072 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -35.291 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -387.091326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.091326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.091326 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.012 local terms energy: -125.481661 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -375.685779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685779 (E_RNA) where: Base-Base interactions energy: -254.863 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.591 local terms energy: -120.231631 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -384.329962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.329962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.329962 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.212 local terms energy: -128.485321 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -368.958684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958684 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.008 local terms energy: -117.617122 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.354 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -310.415433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.415433 (E_RNA) where: Base-Base interactions energy: -209.914 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.147 local terms energy: -100.354237 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -309.029769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.029769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.029769 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.102 local terms energy: -113.025638 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -118.585560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.585560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.585560 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -40.876 Base-Backbone interact. energy: 3.755 local terms energy: -81.464631 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -8.320 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -120.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.933379 (E_RNA) where: Base-Base interactions energy: -48.643 where: short stacking energy: -48.643 Base-Backbone interact. energy: -0.095 local terms energy: -72.195293 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.526 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -106.447156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.447156 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -31.277 Base-Backbone interact. energy: -0.349 local terms energy: -70.801145 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -400.606307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.606307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.606307 (E_RNA) where: Base-Base interactions energy: -278.781 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.002 local terms energy: -121.822947 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.052 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -385.747151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747151 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.080 local terms energy: -123.412595 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.374 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -381.975494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.975494 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.174 local terms energy: -118.926630 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -362.424722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.424722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.424722 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -106.253 Base-Backbone interact. energy: 0.071 local terms energy: -120.554563 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -28.922 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -357.960776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960776 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.842 local terms energy: -104.897993 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.089 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -326.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.262901 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.086 local terms energy: -108.058928 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -309.334508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.334508 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.977 local terms energy: -113.579118 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.750 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -124.712653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.712653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.712653 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.791 local terms energy: -75.384274 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -105.542519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.542519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.542519 (E_RNA) where: Base-Base interactions energy: -43.873 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.762 local terms energy: -60.907882 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: 5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -131.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745760 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -33.316 Base-Backbone interact. energy: -1.362 local terms energy: -82.327638 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -8.549 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: 364 Temperature: 0.900000 Total energy: -397.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924582 (E_RNA) where: Base-Base interactions energy: -266.236 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.809 local terms energy: -130.879823 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.947 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -388.354073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354073 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.039 local terms energy: -122.946542 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.623 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -378.517996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517996 (E_RNA) where: Base-Base interactions energy: -255.058 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.608 local terms energy: -122.852840 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -367.778197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.778197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.778197 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.039 local terms energy: -113.591982 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -317.141069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.141069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.141069 (E_RNA) where: Base-Base interactions energy: -205.946 where: short stacking energy: -90.670 Base-Backbone interact. energy: 0.631 local terms energy: -111.826171 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -356.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.448042 (E_RNA) where: Base-Base interactions energy: -244.338 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.006 local terms energy: -112.103914 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -280.472707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.472707 (E_RNA) where: Base-Base interactions energy: -182.599 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.116 local terms energy: -97.757546 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.616 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -151.120409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.120409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.120409 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -33.678 Base-Backbone interact. energy: -1.965 local terms energy: -76.774545 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -122.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.780154 (E_RNA) where: Base-Base interactions energy: -63.524 where: short stacking energy: -33.375 Base-Backbone interact. energy: -1.576 local terms energy: -57.679610 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: 0.088 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -106.851128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851128 (E_RNA) where: Base-Base interactions energy: -42.101 where: short stacking energy: -23.599 Base-Backbone interact. energy: 0.023 local terms energy: -64.773434 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -387.428978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428978 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.432 local terms energy: -124.636906 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -386.476235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476235 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -120.764 Base-Backbone interact. energy: -0.001 local terms energy: -123.773977 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -368.295717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.295717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.295717 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.897 local terms energy: -118.909945 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -13.966 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -371.239810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239810 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.602 local terms energy: -120.241689 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -309.821184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.821184 (E_RNA) where: Base-Base interactions energy: -206.051 where: short stacking energy: -98.826 Base-Backbone interact. energy: -0.629 local terms energy: -103.141028 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -355.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938384 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.454 local terms energy: -112.489668 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -28.194 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -307.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428195 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -97.632 Base-Backbone interact. energy: 2.477 local terms energy: -97.694856 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -176.629004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.629004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.629004 (E_RNA) where: Base-Base interactions energy: -109.703 where: short stacking energy: -53.957 Base-Backbone interact. energy: -1.352 local terms energy: -65.573897 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -117.172807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.172807 (E_RNA) where: Base-Base interactions energy: -54.039 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.118 local terms energy: -63.016045 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -120.872277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.872277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872277 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.077 local terms energy: -78.473283 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -9.599 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: 366 Temperature: 0.900000 Total energy: -399.542738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.542738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.542738 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.330 local terms energy: -128.098263 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -373.816786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816786 (E_RNA) where: Base-Base interactions energy: -248.710 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.091 local terms energy: -125.015142 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -374.600833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.600833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600833 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.595 local terms energy: -116.664964 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -351.219154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.219154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219154 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.096 local terms energy: -115.953025 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -365.947232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947232 (E_RNA) where: Base-Base interactions energy: -242.003 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.001 local terms energy: -123.942735 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.988 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -311.880112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.880112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880112 (E_RNA) where: Base-Base interactions energy: -205.347 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.643 local terms energy: -105.889882 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -25.990 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -250.418059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.418059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.418059 (E_RNA) where: Base-Base interactions energy: -163.418 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.214 local terms energy: -86.786024 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -212.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352009 (E_RNA) where: Base-Base interactions energy: -125.257 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.063 local terms energy: -87.032045 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -16.995 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -115.249681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.249681 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.213 local terms energy: -71.804572 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -123.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.789084 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.278 local terms energy: -57.509972 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -394.710500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.710500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.710500 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.307 local terms energy: -125.556207 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -395.747227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.747227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.747227 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.711 local terms energy: -126.175945 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -370.151869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.151869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.151869 (E_RNA) where: Base-Base interactions energy: -257.499 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.008 local terms energy: -112.644345 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -384.618627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.618627 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.045 local terms energy: -117.336389 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.595 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -368.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856577 (E_RNA) where: Base-Base interactions energy: -254.772 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.109 local terms energy: -113.975489 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.110 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -272.120740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.120740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.120740 (E_RNA) where: Base-Base interactions energy: -189.397 where: short stacking energy: -67.360 Base-Backbone interact. energy: 0.669 local terms energy: -83.392471 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.253 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -305.447581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447581 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -87.369 Base-Backbone interact. energy: -0.044 local terms energy: -109.548691 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.483 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -195.054496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.054496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.054496 (E_RNA) where: Base-Base interactions energy: -101.229 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.579 local terms energy: -93.246618 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -112.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.497716 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.206 local terms energy: -68.451839 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -0.987 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -104.613911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613911 (E_RNA) where: Base-Base interactions energy: -28.900 where: short stacking energy: -27.225 Base-Backbone interact. energy: -0.165 local terms energy: -75.549114 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: 4.313 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -386.567369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.567369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.567369 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.131 local terms energy: -127.145323 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -401.246487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.246487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.246487 (E_RNA) where: Base-Base interactions energy: -268.932 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.592 local terms energy: -131.721980 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.129 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -368.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.172754 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.005 local terms energy: -119.058880 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.317 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -366.619847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.619847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619847 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -114.205 Base-Backbone interact. energy: -0.084 local terms energy: -117.820482 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -354.926781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.926781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.926781 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -105.232 Base-Backbone interact. energy: -0.051 local terms energy: -110.148537 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -281.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.568906 (E_RNA) where: Base-Base interactions energy: -183.195 where: short stacking energy: -93.304 Base-Backbone interact. energy: 1.276 local terms energy: -99.650038 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -312.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.129860 (E_RNA) where: Base-Base interactions energy: -206.236 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.938 local terms energy: -104.955750 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -220.583571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.583571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.583571 (E_RNA) where: Base-Base interactions energy: -131.899 where: short stacking energy: -68.191 Base-Backbone interact. energy: -1.443 local terms energy: -87.241665 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -110.149303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.149303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.149303 (E_RNA) where: Base-Base interactions energy: -43.876 where: short stacking energy: -41.603 Base-Backbone interact. energy: 0.468 local terms energy: -66.741383 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -107.995203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995203 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.744 local terms energy: -73.453683 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: 1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -398.028445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.028445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.028445 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.405 local terms energy: -123.709735 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.118 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -389.182673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182673 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.001 local terms energy: -122.254897 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.149 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -385.591818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.591818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.591818 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -109.950 Base-Backbone interact. energy: -2.016 local terms energy: -123.650127 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.271 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -369.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.870970 (E_RNA) where: Base-Base interactions energy: -247.903 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.021 local terms energy: -121.947039 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -21.784 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -375.368867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.368867 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.021 local terms energy: -128.329884 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -339.549554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.549554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.549554 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.006 local terms energy: -102.944195 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -253.627823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.627823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.627823 (E_RNA) where: Base-Base interactions energy: -154.804 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.308 local terms energy: -98.515987 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -17.484 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -241.650529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.650529 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.509 local terms energy: -82.260070 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -122.729024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.729024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.729024 (E_RNA) where: Base-Base interactions energy: -48.543 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.133 local terms energy: -74.052794 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -106.942831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.942831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.942831 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -49.244 Base-Backbone interact. energy: -0.041 local terms energy: -55.718988 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -1.244 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -395.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.497042 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.277 local terms energy: -126.997401 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.378 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -397.505908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.505908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.505908 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.219 local terms energy: -130.362820 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -377.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220051 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.103 local terms energy: -126.702383 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.215 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -365.866099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.866099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.866099 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.667 local terms energy: -115.455732 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -351.065095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.065095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.065095 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -109.696 Base-Backbone interact. energy: 0.356 local terms energy: -115.752772 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.289 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -339.605691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.605691 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.001 local terms energy: -103.858931 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -30.772 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -268.283976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.283976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.283976 (E_RNA) where: Base-Base interactions energy: -166.010 where: short stacking energy: -76.418 Base-Backbone interact. energy: -0.006 local terms energy: -102.267540 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -248.645636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.645636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.645636 (E_RNA) where: Base-Base interactions energy: -160.431 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.092 local terms energy: -88.122533 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -21.437 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -118.546753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.546753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.546753 (E_RNA) where: Base-Base interactions energy: -48.613 where: short stacking energy: -31.706 Base-Backbone interact. energy: -1.561 local terms energy: -68.372590 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -105.884461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.884461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.884461 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -31.511 Base-Backbone interact. energy: 0.332 local terms energy: -65.128755 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.298 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -394.731815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.731815 (E_RNA) where: Base-Base interactions energy: -264.829 where: short stacking energy: -117.456 Base-Backbone interact. energy: -1.053 local terms energy: -128.849669 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.905 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -382.849792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.849792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.849792 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.234 local terms energy: -130.862724 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -388.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.094089 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.803 local terms energy: -121.982332 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -371.405939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.405939 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.598 local terms energy: -126.662539 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -351.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.758702 (E_RNA) where: Base-Base interactions energy: -251.783 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.057 local terms energy: -99.918658 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -354.663278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.663278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663278 (E_RNA) where: Base-Base interactions energy: -240.379 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.026 local terms energy: -114.257381 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.080 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -256.739661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.739661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.739661 (E_RNA) where: Base-Base interactions energy: -170.035 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.522 local terms energy: -86.182662 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -241.860957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.860957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860957 (E_RNA) where: Base-Base interactions energy: -155.182 where: short stacking energy: -67.768 Base-Backbone interact. energy: -1.113 local terms energy: -85.566323 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -109.655875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.655875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.655875 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -35.248 Base-Backbone interact. energy: -1.778 local terms energy: -65.474864 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: 4.144 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -109.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.106044 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.318 local terms energy: -71.788170 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -399.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663313 (E_RNA) where: Base-Base interactions energy: -274.426 where: short stacking energy: -125.427 Base-Backbone interact. energy: -1.644 local terms energy: -123.593342 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -389.500264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.500264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.500264 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.011 local terms energy: -128.688763 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.906 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -379.350711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.350711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.350711 (E_RNA) where: Base-Base interactions energy: -245.600 where: short stacking energy: -117.066 Base-Backbone interact. energy: -1.429 local terms energy: -132.320929 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.455 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -366.903624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.903624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903624 (E_RNA) where: Base-Base interactions energy: -255.663 where: short stacking energy: -108.131 Base-Backbone interact. energy: 0.656 local terms energy: -111.896444 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -359.174385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.174385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.174385 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.671 local terms energy: -107.224428 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -332.166420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.166420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.166420 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -103.037 Base-Backbone interact. energy: -1.066 local terms energy: -101.506525 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -28.218 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -256.148934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.148934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.148934 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.354 local terms energy: -91.529745 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -237.878593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.878593 (E_RNA) where: Base-Base interactions energy: -147.570 where: short stacking energy: -70.044 Base-Backbone interact. energy: -2.090 local terms energy: -88.218267 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -114.793411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.793411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.793411 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.484 local terms energy: -72.393248 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -0.320 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -120.926732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.926732 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.164 local terms energy: -74.932360 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.772506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.772506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.772506 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.882 local terms energy: -135.958867 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.041 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -388.104331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.104331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.104331 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -124.469 Base-Backbone interact. energy: -1.023 local terms energy: -125.444933 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -369.904543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904543 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -113.289 Base-Backbone interact. energy: -1.698 local terms energy: -117.182091 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.878 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -362.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396601 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.091 local terms energy: -110.973999 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -364.310567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.310567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.310567 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.557 local terms energy: -122.356926 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -344.508921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.508921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.508921 (E_RNA) where: Base-Base interactions energy: -230.947 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.630 local terms energy: -112.932162 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -29.287 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -260.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.675999 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.940 local terms energy: -93.731405 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -233.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318740 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -58.346 Base-Backbone interact. energy: 0.033 local terms energy: -87.932177 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.066 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -112.874483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.874483 (E_RNA) where: Base-Base interactions energy: -41.259 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.339 local terms energy: -71.276566 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -3.549 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -100.345076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.345076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.345076 (E_RNA) where: Base-Base interactions energy: -37.556 where: short stacking energy: -26.510 Base-Backbone interact. energy: -1.780 local terms energy: -61.009251 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: 2.129 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -392.504567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504567 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -113.170 Base-Backbone interact. energy: -1.681 local terms energy: -125.487571 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -388.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.392534 (E_RNA) where: Base-Base interactions energy: -262.113 where: short stacking energy: -112.153 Base-Backbone interact. energy: -1.026 local terms energy: -125.253636 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -381.057884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057884 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.005 local terms energy: -116.987665 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -369.714591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.714591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.714591 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.231 local terms energy: -114.293037 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.469 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -358.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552178 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.067 local terms energy: -103.739679 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.287 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -348.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423048 (E_RNA) where: Base-Base interactions energy: -232.521 where: short stacking energy: -102.679 Base-Backbone interact. energy: 0.439 local terms energy: -116.340669 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.591 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -272.559907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.559907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.559907 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.947 local terms energy: -95.745313 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -25.991 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -232.837977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837977 (E_RNA) where: Base-Base interactions energy: -143.081 where: short stacking energy: -57.324 Base-Backbone interact. energy: -0.849 local terms energy: -88.908004 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -114.385189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385189 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -34.073 Base-Backbone interact. energy: -0.095 local terms energy: -80.217254 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -114.376379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.376379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.376379 (E_RNA) where: Base-Base interactions energy: -42.536 where: short stacking energy: -38.818 Base-Backbone interact. energy: -0.385 local terms energy: -71.455160 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.052944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.052944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.052944 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.623 local terms energy: -125.443570 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -386.074806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.074806 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.006 local terms energy: -124.389356 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -374.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.050148 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.127 local terms energy: -124.210676 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -369.048291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.048291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048291 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.001 local terms energy: -121.468972 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -365.183052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.183052 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.123 local terms energy: -122.034174 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.963 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -343.013899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.013899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.013899 (E_RNA) where: Base-Base interactions energy: -233.304 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.384 local terms energy: -109.325163 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.714 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -254.042580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.042580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.042580 (E_RNA) where: Base-Base interactions energy: -159.948 where: short stacking energy: -73.007 Base-Backbone interact. energy: -0.333 local terms energy: -93.762279 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -18.824 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: 375 Temperature: 1.250000 Total energy: -217.711461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711461 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.861 local terms energy: -75.520316 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -10.943 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -116.151378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.151378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.151378 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.284 local terms energy: -71.601522 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -112.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.708204 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.323 local terms energy: -60.973943 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -394.023743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.023743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023743 (E_RNA) where: Base-Base interactions energy: -270.682 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.024 local terms energy: -123.317840 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -384.382246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.382246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.382246 (E_RNA) where: Base-Base interactions energy: -256.105 where: short stacking energy: -116.358 Base-Backbone interact. energy: -0.010 local terms energy: -128.266991 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -375.168907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168907 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.000 local terms energy: -118.042659 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -374.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.340146 (E_RNA) where: Base-Base interactions energy: -258.992 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.011 local terms energy: -115.336760 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -370.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403948 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.065 local terms energy: -121.738237 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -365.618228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618228 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.620 local terms energy: -120.284687 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -20.145 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -264.747027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.747027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.747027 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -87.822 Base-Backbone interact. energy: -0.148 local terms energy: -95.188364 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -216.146125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146125 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.342 local terms energy: -82.966210 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -11.918 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -120.576809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.576809 (E_RNA) where: Base-Base interactions energy: -32.133 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.123 local terms energy: -88.321450 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -16.394 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -120.226104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.226104 (E_RNA) where: Base-Base interactions energy: -37.445 where: short stacking energy: -24.239 Base-Backbone interact. energy: -1.010 local terms energy: -81.770817 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -6.119 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -390.559250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559250 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -124.631 Base-Backbone interact. energy: -1.047 local terms energy: -121.500476 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -387.914666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914666 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.001 local terms energy: -124.160105 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -363.768205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.768205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.768205 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -112.065 Base-Backbone interact. energy: 0.091 local terms energy: -115.481956 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -359.676387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.676387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.676387 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.140 local terms energy: -120.529034 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.338 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -362.988536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.988536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.988536 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -114.033 Base-Backbone interact. energy: -1.816 local terms energy: -117.231181 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -270.148108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.148108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148108 (E_RNA) where: Base-Base interactions energy: -170.107 where: short stacking energy: -71.539 Base-Backbone interact. energy: 0.341 local terms energy: -100.382244 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -297.228708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.228708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.228708 (E_RNA) where: Base-Base interactions energy: -192.899 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.126 local terms energy: -104.203551 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -235.585749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585749 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -65.258 Base-Backbone interact. energy: 2.055 local terms energy: -68.900945 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -12.744 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -138.482576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.482576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.482576 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -20.850 Base-Backbone interact. energy: -0.667 local terms energy: -63.744893 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -2.619 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -99.610403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.610403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.610403 (E_RNA) where: Base-Base interactions energy: -38.883 where: short stacking energy: -37.554 Base-Backbone interact. energy: -1.015 local terms energy: -59.712336 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -392.905262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.905262 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -117.932 Base-Backbone interact. energy: 0.278 local terms energy: -124.130779 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.717 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: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -374.341936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341936 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.003 local terms energy: -120.635295 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -368.282667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.282667 (E_RNA) where: Base-Base interactions energy: -248.106 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.218 local terms energy: -119.958937 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -360.452068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.452068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452068 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.343 local terms energy: -119.358293 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -322.068330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.068330 (E_RNA) where: Base-Base interactions energy: -221.500 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.440 local terms energy: -100.128301 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.843 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -291.700603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.700603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.700603 (E_RNA) where: Base-Base interactions energy: -187.188 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.616 local terms energy: -103.896653 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -301.080740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080740 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -85.033 Base-Backbone interact. energy: -0.330 local terms energy: -101.449605 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.015 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -233.499565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.499565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.499565 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -68.692 Base-Backbone interact. energy: 2.508 local terms energy: -82.977991 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -116.078916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.078916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.078916 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.133 local terms energy: -70.599770 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -114.063246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063246 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -34.956 Base-Backbone interact. energy: -0.143 local terms energy: -74.434417 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -5.236 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -395.914533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.914533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914533 (E_RNA) where: Base-Base interactions energy: -271.274 where: short stacking energy: -123.776 Base-Backbone interact. energy: 0.109 local terms energy: -124.749944 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -381.180132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180132 (E_RNA) where: Base-Base interactions energy: -261.968 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.211 local terms energy: -119.001068 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -381.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.446776 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.050 local terms energy: -126.131825 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -378.661964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.661964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.661964 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -122.386 Base-Backbone interact. energy: 1.179 local terms energy: -114.718272 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.322 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -309.445978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.445978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.445978 (E_RNA) where: Base-Base interactions energy: -214.056 where: short stacking energy: -84.626 Base-Backbone interact. energy: 1.202 local terms energy: -96.591751 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -319.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.026209 (E_RNA) where: Base-Base interactions energy: -209.360 where: short stacking energy: -98.841 Base-Backbone interact. energy: 0.084 local terms energy: -109.750419 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.171 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -262.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905399 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.042 local terms energy: -102.160304 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -237.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.812722 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.764 local terms energy: -86.381775 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -126.896948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.896948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.896948 (E_RNA) where: Base-Base interactions energy: -51.394 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.180 local terms energy: -75.323136 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -119.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.555890 (E_RNA) where: Base-Base interactions energy: -43.477 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.743 local terms energy: -75.335383 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -391.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413653 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.009 local terms energy: -126.910676 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -389.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293502 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.027 local terms energy: -124.693488 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.212 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -374.541935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541935 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -115.387 Base-Backbone interact. energy: 0.807 local terms energy: -114.889129 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -364.074080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074080 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.159 local terms energy: -116.386192 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.885 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -321.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.014470 (E_RNA) where: Base-Base interactions energy: -203.333 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.497 local terms energy: -117.183927 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -306.898217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.898217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.898217 (E_RNA) where: Base-Base interactions energy: -201.684 where: short stacking energy: -88.515 Base-Backbone interact. energy: 0.825 local terms energy: -106.038887 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -270.512842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.512842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.512842 (E_RNA) where: Base-Base interactions energy: -164.960 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.422 local terms energy: -105.131018 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -240.676375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.676375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.676375 (E_RNA) where: Base-Base interactions energy: -155.895 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.693 local terms energy: -84.088384 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -15.894 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -113.910987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.910987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.910987 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.396 local terms energy: -76.422557 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -101.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.946886 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.402 local terms energy: -69.293756 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -388.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.895779 (E_RNA) where: Base-Base interactions energy: -259.930 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.232 local terms energy: -128.733935 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -377.874622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.874622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.874622 (E_RNA) where: Base-Base interactions energy: -259.932 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.062 local terms energy: -117.881257 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -377.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764158 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.738 local terms energy: -117.688939 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -337.533238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533238 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.024 local terms energy: -120.408918 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -365.525237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.525237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525237 (E_RNA) where: Base-Base interactions energy: -247.667 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.091 local terms energy: -117.767294 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -35.380 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: 381 Temperature: 1.150000 Total energy: -297.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556477 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.248 local terms energy: -99.188256 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -265.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.683904 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.232 local terms energy: -101.769756 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -196.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.783600 (E_RNA) where: Base-Base interactions energy: -121.016 where: short stacking energy: -55.476 Base-Backbone interact. energy: 1.261 local terms energy: -77.028447 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -120.122968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.122968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.122968 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.272 local terms energy: -78.063251 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -10.979 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -102.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.938531 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -19.865 Base-Backbone interact. energy: 1.117 local terms energy: -67.492854 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -385.948900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948900 (E_RNA) where: Base-Base interactions energy: -266.135 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.560 local terms energy: -119.253784 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.693036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.693036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.693036 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.012 local terms energy: -123.695484 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -39.127 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -381.619576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619576 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.697 local terms energy: -128.399959 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.371 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -342.610448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.610448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.610448 (E_RNA) where: Base-Base interactions energy: -224.126 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.772 local terms energy: -117.712402 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -374.880799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.880799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880799 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.107 local terms energy: -129.303153 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -323.344556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344556 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.114 local terms energy: -108.037743 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -262.168061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.168061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.168061 (E_RNA) where: Base-Base interactions energy: -173.380 where: short stacking energy: -80.038 Base-Backbone interact. energy: -0.776 local terms energy: -88.012377 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.898 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -215.486063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486063 (E_RNA) where: Base-Base interactions energy: -126.207 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.253 local terms energy: -89.025425 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -104.295265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.295265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.295265 (E_RNA) where: Base-Base interactions energy: -41.457 where: short stacking energy: -33.994 Base-Backbone interact. energy: -1.730 local terms energy: -61.108919 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -116.114820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.114820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.114820 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -37.788 Base-Backbone interact. energy: -0.105 local terms energy: -73.959906 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -389.955389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955389 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -124.053 Base-Backbone interact. energy: 0.137 local terms energy: -119.024139 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -377.210341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.210341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.210341 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.160 local terms energy: -129.664777 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.810 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -375.238467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.238467 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.004 local terms energy: -117.660978 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -379.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.968238 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -114.127 Base-Backbone interact. energy: 0.449 local terms energy: -118.833476 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -359.769669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.769669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.769669 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.037 local terms energy: -122.329575 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -21.233 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -325.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.580082 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.559 local terms energy: -99.976121 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -25.882 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: 383 Temperature: 1.200000 Total energy: -265.254210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254210 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -90.754 Base-Backbone interact. energy: 0.990 local terms energy: -91.909845 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -232.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.282371 (E_RNA) where: Base-Base interactions energy: -146.034 where: short stacking energy: -56.102 Base-Backbone interact. energy: 0.902 local terms energy: -87.150099 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -161.979173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.979173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.979173 (E_RNA) where: Base-Base interactions energy: -89.808 where: short stacking energy: -44.235 Base-Backbone interact. energy: 1.188 local terms energy: -73.360098 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -115.972263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.972263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.972263 (E_RNA) where: Base-Base interactions energy: -42.007 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.958 local terms energy: -73.006565 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -393.281007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281007 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.224 local terms energy: -123.082625 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -381.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.219277 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.273 local terms energy: -118.505402 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -368.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.483374 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.747 local terms energy: -121.802425 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -369.570927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.570927 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.014 local terms energy: -116.873794 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -363.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.675104 (E_RNA) where: Base-Base interactions energy: -252.405 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.251 local terms energy: -111.019582 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -32.335 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -351.764652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.764652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.764652 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.110 local terms energy: -114.747976 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.481 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -259.564776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564776 (E_RNA) where: Base-Base interactions energy: -153.302 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.127 local terms energy: -106.136058 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -191.179450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.179450 (E_RNA) where: Base-Base interactions energy: -105.508 where: short stacking energy: -48.965 Base-Backbone interact. energy: -0.308 local terms energy: -85.363798 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -165.833457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.833457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.833457 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -39.241 Base-Backbone interact. energy: -1.283 local terms energy: -82.573417 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -97.463783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.463783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.463783 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -29.505 Base-Backbone interact. energy: 0.394 local terms energy: -60.887396 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -394.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744514 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.860 local terms energy: -120.126917 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -388.723561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723561 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.002 local terms energy: -130.863211 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -384.751245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.751245 (E_RNA) where: Base-Base interactions energy: -261.105 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.002 local terms energy: -123.644539 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -366.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.746969 (E_RNA) where: Base-Base interactions energy: -253.426 where: short stacking energy: -111.221 Base-Backbone interact. energy: 0.205 local terms energy: -113.526310 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -20.009 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -356.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764906 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.071 local terms energy: -113.016858 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -26.133 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: 385 Temperature: 1.150000 Total energy: -347.696631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.696631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696631 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.187 local terms energy: -94.498697 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -249.724882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.724882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.724882 (E_RNA) where: Base-Base interactions energy: -161.879 where: short stacking energy: -80.916 Base-Backbone interact. energy: -0.537 local terms energy: -87.308911 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -192.846425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.846425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.846425 (E_RNA) where: Base-Base interactions energy: -111.967 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.172 local terms energy: -80.708233 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -11.228 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -114.661724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661724 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.271 local terms energy: -67.764609 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -117.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.255239 (E_RNA) where: Base-Base interactions energy: -50.113 where: short stacking energy: -31.367 Base-Backbone interact. energy: 0.746 local terms energy: -67.888693 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -15.497 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -397.144791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.144791 (E_RNA) where: Base-Base interactions energy: -272.058 where: short stacking energy: -123.201 Base-Backbone interact. energy: 0.326 local terms energy: -125.412558 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -386.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512894 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.573 local terms energy: -127.856666 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.778 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -373.743836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.743836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743836 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -106.001 Base-Backbone interact. energy: 0.569 local terms energy: -116.638293 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.575 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -368.014852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014852 (E_RNA) where: Base-Base interactions energy: -250.774 where: short stacking energy: -109.510 Base-Backbone interact. energy: -0.109 local terms energy: -117.131028 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -371.050576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050576 (E_RNA) where: Base-Base interactions energy: -256.287 where: short stacking energy: -113.618 Base-Backbone interact. energy: 0.272 local terms energy: -115.034770 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -364.644853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644853 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.002 local terms energy: -115.534952 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -256.662361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.662361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.662361 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.469 local terms energy: -87.318958 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -21.812 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -165.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.319993 (E_RNA) where: Base-Base interactions energy: -86.116 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.287 local terms energy: -78.916599 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -130.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.674554 (E_RNA) where: Base-Base interactions energy: -45.737 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.196 local terms energy: -84.741651 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -117.238501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.238501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.238501 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -40.219 Base-Backbone interact. energy: -0.239 local terms energy: -76.779655 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -398.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.001464 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -122.289 Base-Backbone interact. energy: -1.131 local terms energy: -125.531887 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -369.717253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717253 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.205 local terms energy: -114.113010 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -364.189220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.189220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.189220 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.001 local terms energy: -112.987727 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -360.980617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.980617 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.575 local terms energy: -107.582083 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -353.150496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.150496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.150496 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.494 local terms energy: -124.003658 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -359.574652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574652 (E_RNA) where: Base-Base interactions energy: -239.934 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.008 local terms energy: -119.632253 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -260.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.314156 (E_RNA) where: Base-Base interactions energy: -163.786 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.521 local terms energy: -96.007487 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -18.483 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: 387 Temperature: 1.250000 Total energy: -122.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.846875 (E_RNA) where: Base-Base interactions energy: -65.041 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.452 local terms energy: -57.353908 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -128.741561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.741561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.741561 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.319 local terms energy: -76.654192 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -111.656230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.656230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.656230 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.264 local terms energy: -64.011583 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -0.008 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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784841 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.001 local terms energy: -125.786929 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -381.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000190 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -114.266 Base-Backbone interact. energy: -0.362 local terms energy: -119.991027 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -15.457 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: 388 Temperature: 1.000000 Total energy: -376.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.282323 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.266 local terms energy: -122.387707 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -375.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727988 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.002 local terms energy: -123.607153 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -369.299426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.299426 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -118.017 Base-Backbone interact. energy: 0.636 local terms energy: -112.551413 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -363.585499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.585499 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.002 local terms energy: -124.540409 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.980 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -272.646657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.646657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.646657 (E_RNA) where: Base-Base interactions energy: -178.485 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.037 local terms energy: -94.124775 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -25.902 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -123.763183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.763183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.763183 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.153 local terms energy: -74.921051 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -8.139 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -128.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.968249 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -41.688 Base-Backbone interact. energy: -0.543 local terms energy: -72.605017 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -4.875 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -104.866473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.866473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.866473 (E_RNA) where: Base-Base interactions energy: -36.141 where: short stacking energy: -30.603 Base-Backbone interact. energy: -0.648 local terms energy: -68.077573 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -391.938959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938959 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.474 local terms energy: -124.631103 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -387.819160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.819160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.819160 (E_RNA) where: Base-Base interactions energy: -266.148 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.275 local terms energy: -121.395816 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -377.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.393725 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.002 local terms energy: -116.072630 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -373.792559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.792559 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.089 local terms energy: -114.263149 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -353.706861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.706861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.706861 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -107.517 Base-Backbone interact. energy: 0.619 local terms energy: -98.265487 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -318.707937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.707937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.707937 (E_RNA) where: Base-Base interactions energy: -208.288 where: short stacking energy: -97.298 Base-Backbone interact. energy: 0.223 local terms energy: -110.643110 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.247 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -250.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.613038 (E_RNA) where: Base-Base interactions energy: -154.782 where: short stacking energy: -73.125 Base-Backbone interact. energy: -1.558 local terms energy: -94.272329 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -18.225 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -131.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.942424 (E_RNA) where: Base-Base interactions energy: -56.001 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.490 local terms energy: -75.451504 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -114.535941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.535941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.535941 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -32.474 Base-Backbone interact. energy: 2.800 local terms energy: -79.106414 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -17.784 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -98.430002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.430002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.430002 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.079 local terms energy: -66.130649 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 6.374 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -394.544425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.544425 (E_RNA) where: Base-Base interactions energy: -263.220 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.079 local terms energy: -131.244711 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -377.052363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.052363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.052363 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.598 local terms energy: -120.735202 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -386.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.014137 (E_RNA) where: Base-Base interactions energy: -269.420 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.841 local terms energy: -115.753248 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -364.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.348702 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.006 local terms energy: -109.057022 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -333.585446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585446 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.417 local terms energy: -109.493195 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -318.963760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.963760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963760 (E_RNA) where: Base-Base interactions energy: -216.463 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.768 local terms energy: -101.732126 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -244.505601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505601 (E_RNA) where: Base-Base interactions energy: -155.417 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.245 local terms energy: -88.843285 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -125.529686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529686 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.899 local terms energy: -71.195760 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -111.343171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.343171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.343171 (E_RNA) where: Base-Base interactions energy: -46.687 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.677 local terms energy: -63.978964 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.094 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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -104.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.156356 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -31.311 Base-Backbone interact. energy: 1.125 local terms energy: -69.471351 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -3.107 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -388.403330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.403330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.403330 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.140 local terms energy: -122.612481 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -378.961935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961935 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.008 local terms energy: -117.327368 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -12.249 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -374.729101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729101 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -119.494 Base-Backbone interact. energy: -1.440 local terms energy: -113.102522 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -368.187904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187904 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -114.253 Base-Backbone interact. energy: -0.235 local terms energy: -124.037729 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -360.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.709492 (E_RNA) where: Base-Base interactions energy: -239.570 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.368 local terms energy: -120.771192 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -345.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980609 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.870 local terms energy: -110.699216 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -237.538625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.538625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538625 (E_RNA) where: Base-Base interactions energy: -138.813 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.243 local terms energy: -98.482974 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -123.549584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.549584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.549584 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.648 local terms energy: -69.863171 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -122.206957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.206957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.206957 (E_RNA) where: Base-Base interactions energy: -57.128 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.537 local terms energy: -64.542475 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -110.038629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.038629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.038629 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -38.519 Base-Backbone interact. energy: -0.110 local terms energy: -68.925717 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -388.115820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115820 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.390 local terms energy: -126.225533 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -389.942773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.942773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.942773 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.010 local terms energy: -124.118165 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.284 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -390.371224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371224 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -119.339 Base-Backbone interact. energy: -1.985 local terms energy: -120.360492 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -369.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.330708 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.726 local terms energy: -118.620724 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -366.199449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.199449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199449 (E_RNA) where: Base-Base interactions energy: -252.405 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.159 local terms energy: -113.634668 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -17.430 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -355.705661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.705661 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.090 local terms energy: -106.083066 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -239.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.099358 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.178 local terms energy: -97.852733 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -22.092 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -164.693372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.693372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.693372 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -46.638 Base-Backbone interact. energy: 0.628 local terms energy: -77.631285 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -131.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.841103 (E_RNA) where: Base-Base interactions energy: -50.674 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.082 local terms energy: -81.084124 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -116.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677123 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -42.906 Base-Backbone interact. energy: -0.418 local terms energy: -68.362300 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -388.889503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.889503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.889503 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.854 local terms energy: -123.448096 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -386.156725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.156725 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.161 local terms energy: -122.010742 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.037 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -383.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600498 (E_RNA) where: Base-Base interactions energy: -259.800 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.039 local terms energy: -123.761198 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -363.834039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.834039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834039 (E_RNA) where: Base-Base interactions energy: -242.999 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.465 local terms energy: -120.370242 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.235 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -363.199114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.199114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.199114 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -105.537 Base-Backbone interact. energy: 1.377 local terms energy: -114.934088 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -354.590928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.590928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.590928 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.024 local terms energy: -110.645833 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -252.113025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.113025 (E_RNA) where: Base-Base interactions energy: -156.339 where: short stacking energy: -80.758 Base-Backbone interact. energy: 0.924 local terms energy: -96.697998 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -19.209 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -144.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.408215 (E_RNA) where: Base-Base interactions energy: -85.183 where: short stacking energy: -38.673 Base-Backbone interact. energy: 0.238 local terms energy: -59.462530 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -11.424 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -125.847437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.847437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.847437 (E_RNA) where: Base-Base interactions energy: -56.752 where: short stacking energy: -30.707 Base-Backbone interact. energy: 0.118 local terms energy: -69.213509 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -111.547972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.547972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.547972 (E_RNA) where: Base-Base interactions energy: -38.655 where: short stacking energy: -35.360 Base-Backbone interact. energy: -0.338 local terms energy: -72.554905 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -398.303176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.303176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.303176 (E_RNA) where: Base-Base interactions energy: -268.520 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.016 local terms energy: -129.767307 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -376.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716210 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.536 local terms energy: -112.811075 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.238 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -388.392224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.392224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.392224 (E_RNA) where: Base-Base interactions energy: -266.633 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.123 local terms energy: -121.635454 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.087 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -359.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.284489 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -109.708 Base-Backbone interact. energy: -1.107 local terms energy: -121.213446 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -358.845931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.845931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.845931 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.267 local terms energy: -107.947156 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -30.220 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -368.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617204 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -109.096 Base-Backbone interact. energy: -0.295 local terms energy: -111.733343 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -270.087582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.087582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087582 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.435 local terms energy: -103.793999 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -118.022709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022709 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.245 local terms energy: -67.985771 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -118.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.782453 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -37.085 Base-Backbone interact. energy: 0.641 local terms energy: -70.192458 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -4.660 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -106.761579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.761579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.761579 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.116 local terms energy: -68.052901 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: 4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -389.219704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.219704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219704 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.016 local terms energy: -126.215678 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -387.073728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.073728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073728 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -118.546 Base-Backbone interact. energy: -0.378 local terms energy: -120.148107 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -381.998829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.998829 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.018 local terms energy: -123.679783 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -357.609978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.609978 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.243 local terms energy: -108.561354 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -365.569487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.569487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569487 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.005 local terms energy: -114.700764 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -351.245781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.245781 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.010 local terms energy: -108.186060 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -256.793728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.793728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.793728 (E_RNA) where: Base-Base interactions energy: -168.798 where: short stacking energy: -85.612 Base-Backbone interact. energy: 1.028 local terms energy: -89.023305 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -125.198417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.198417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.198417 (E_RNA) where: Base-Base interactions energy: -41.055 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.313 local terms energy: -83.829812 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -10.950 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -108.367024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.367024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.367024 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -24.967 Base-Backbone interact. energy: 1.102 local terms energy: -72.783996 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -104.517700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.517700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.517700 (E_RNA) where: Base-Base interactions energy: -38.540 where: short stacking energy: -37.779 Base-Backbone interact. energy: 1.157 local terms energy: -67.135046 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -395.908202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.908202 (E_RNA) where: Base-Base interactions energy: -274.152 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.001 local terms energy: -121.755226 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -14.447 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: 396 Temperature: 0.950000 Total energy: -382.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.207472 (E_RNA) where: Base-Base interactions energy: -262.989 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.320 local terms energy: -118.898560 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -377.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.372271 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.119 local terms energy: -124.003314 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.896 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -381.419947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419947 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.325 local terms energy: -123.909621 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.204 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -363.195226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.195226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.195226 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.002 local terms energy: -112.294110 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -360.029726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029726 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.010 local terms energy: -112.243574 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -269.557863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.557863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.557863 (E_RNA) where: Base-Base interactions energy: -167.249 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.553 local terms energy: -101.755729 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -140.356099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.356099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.356099 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.122 local terms energy: -79.384723 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -113.435999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.435999 (E_RNA) where: Base-Base interactions energy: -46.633 where: short stacking energy: -46.633 Base-Backbone interact. energy: 3.320 local terms energy: -70.122989 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -116.823681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.823681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.823681 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -33.618 Base-Backbone interact. energy: -0.571 local terms energy: -69.083672 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -388.330129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330129 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.003 local terms energy: -124.216286 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -376.837207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.837207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.837207 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.175 local terms energy: -122.304149 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -372.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621976 (E_RNA) where: Base-Base interactions energy: -259.649 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.163 local terms energy: -112.810431 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -16.399 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -363.945510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.945510 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -106.880 Base-Backbone interact. energy: -1.080 local terms energy: -116.183508 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -29.521 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -346.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438025 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.023 local terms energy: -111.179780 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -32.108 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -371.946123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.946123 (E_RNA) where: Base-Base interactions energy: -251.992 where: short stacking energy: -113.332 Base-Backbone interact. energy: -1.733 local terms energy: -118.221290 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.491 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -262.572571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.572571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.572571 (E_RNA) where: Base-Base interactions energy: -161.370 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.867 local terms energy: -100.335998 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -122.128570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.128570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.128570 (E_RNA) where: Base-Base interactions energy: -39.852 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.127 local terms energy: -82.149241 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -116.449217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.449217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.449217 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.511 local terms energy: -76.242245 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -120.455875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.455875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.455875 (E_RNA) where: Base-Base interactions energy: -44.262 where: short stacking energy: -42.625 Base-Backbone interact. energy: -1.545 local terms energy: -74.649483 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -393.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891762 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.443 local terms energy: -122.150000 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -377.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904401 (E_RNA) where: Base-Base interactions energy: -264.653 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.077 local terms energy: -113.174281 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -370.977625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.977625 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.110 local terms energy: -112.866453 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -370.111734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.111734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.111734 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.338 local terms energy: -117.516125 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -12.992 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -360.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894666 (E_RNA) where: Base-Base interactions energy: -258.216 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.001 local terms energy: -102.677643 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -343.797576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.797576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.797576 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.010 local terms energy: -101.238127 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -273.244281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.244281 (E_RNA) where: Base-Base interactions energy: -172.752 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.013 local terms energy: -100.479659 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -113.902672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.902672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.902672 (E_RNA) where: Base-Base interactions energy: -36.706 where: short stacking energy: -35.849 Base-Backbone interact. energy: -1.698 local terms energy: -75.499241 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -116.265510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.265510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.265510 (E_RNA) where: Base-Base interactions energy: -53.023 where: short stacking energy: -32.537 Base-Backbone interact. energy: 0.002 local terms energy: -63.244660 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 0.036 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: 398 Temperature: 1.350000 Total energy: -109.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.349724 (E_RNA) where: Base-Base interactions energy: -47.503 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.484 local terms energy: -61.363272 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -391.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477655 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.348 local terms energy: -131.805689 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -369.379261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.379261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.379261 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.160 local terms energy: -111.436496 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -383.301073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301073 (E_RNA) where: Base-Base interactions energy: -264.096 where: short stacking energy: -119.037 Base-Backbone interact. energy: 2.790 local terms energy: -121.994965 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.234 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -371.458251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.458251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.458251 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.363 local terms energy: -118.904338 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -357.940738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.940738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940738 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.085 local terms energy: -115.255984 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -18.508 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -348.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994598 (E_RNA) where: Base-Base interactions energy: -244.502 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.141 local terms energy: -104.351910 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -249.690600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.690600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.690600 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -78.191 Base-Backbone interact. energy: -1.331 local terms energy: -89.932091 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -114.385118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385118 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -35.905 Base-Backbone interact. energy: -0.144 local terms energy: -74.849847 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -114.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.275361 (E_RNA) where: Base-Base interactions energy: -45.828 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.578 local terms energy: -67.869643 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -105.036805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.036805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.036805 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.350 local terms energy: -67.684792 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -393.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.017299 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.043 local terms energy: -123.086149 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -381.689095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.689095 (E_RNA) where: Base-Base interactions energy: -260.530 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.002 local terms energy: -121.156381 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -11.263 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -378.002191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.002191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.002191 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.575 local terms energy: -123.681289 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -379.580165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580165 (E_RNA) where: Base-Base interactions energy: -253.118 where: short stacking energy: -113.044 Base-Backbone interact. energy: -0.548 local terms energy: -125.913999 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.963 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -365.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.913232 (E_RNA) where: Base-Base interactions energy: -251.154 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.847 local terms energy: -113.912214 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -353.654161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.654161 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.122 local terms energy: -110.747112 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -249.578334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.578334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578334 (E_RNA) where: Base-Base interactions energy: -157.267 where: short stacking energy: -72.084 Base-Backbone interact. energy: 0.904 local terms energy: -93.215498 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -17.279 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -121.387931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.387931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.387931 (E_RNA) where: Base-Base interactions energy: -52.193 where: short stacking energy: -45.283 Base-Backbone interact. energy: -0.430 local terms energy: -68.765185 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.592 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -107.322164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.322164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.322164 (E_RNA) where: Base-Base interactions energy: -34.940 where: short stacking energy: -23.107 Base-Backbone interact. energy: -0.242 local terms energy: -72.140415 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -178.405670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.405670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.405670 (E_RNA) where: Base-Base interactions energy: -94.687 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.287 local terms energy: -83.432111 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -12.263 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -382.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314244 (E_RNA) where: Base-Base interactions energy: -262.536 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.401 local terms energy: -119.377701 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.312840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312840 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.001 local terms energy: -123.674759 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -377.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.153231 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.245 local terms energy: -120.568269 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -378.271373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.271373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271373 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -110.381 Base-Backbone interact. energy: -3.301 local terms energy: -122.574267 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -351.932352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.932352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.932352 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.156 local terms energy: -103.244830 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -366.603380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603380 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.493 local terms energy: -115.309587 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -214.328495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.328495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.328495 (E_RNA) where: Base-Base interactions energy: -138.651 where: short stacking energy: -66.933 Base-Backbone interact. energy: -1.316 local terms energy: -74.361752 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -14.492 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -128.538547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.538547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.538547 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -46.569 Base-Backbone interact. energy: 1.707 local terms energy: -65.657140 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -114.262440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.262440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.262440 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -40.831 Base-Backbone interact. energy: 0.128 local terms energy: -69.069828 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -150.916100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.916100 (E_RNA) where: Base-Base interactions energy: -74.611 where: short stacking energy: -36.004 Base-Backbone interact. energy: 2.145 local terms energy: -78.451035 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -387.998435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998435 (E_RNA) where: Base-Base interactions energy: -270.037 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.001 local terms energy: -117.959817 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -383.734108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.734108 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -115.546 Base-Backbone interact. energy: 0.104 local terms energy: -126.323526 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -374.681637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.681637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.681637 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.813 local terms energy: -123.477591 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.534 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -376.905388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.905388 (E_RNA) where: Base-Base interactions energy: -255.106 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.001 local terms energy: -121.798343 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -34.404 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -359.744649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.744649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.744649 (E_RNA) where: Base-Base interactions energy: -238.998 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.876 local terms energy: -119.869846 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.015 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -364.075652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075652 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.009 local terms energy: -114.693866 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.689 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -228.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.425383 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -76.269 Base-Backbone interact. energy: -0.303 local terms energy: -83.021029 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -21.668 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -128.372899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.372899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.372899 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -52.271 Base-Backbone interact. energy: 0.555 local terms energy: -72.016327 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -114.237252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.237252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.237252 (E_RNA) where: Base-Base interactions energy: -43.244 where: short stacking energy: -38.694 Base-Backbone interact. energy: -0.370 local terms energy: -70.623651 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -100.383436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.383436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.383436 (E_RNA) where: Base-Base interactions energy: -37.940 where: short stacking energy: -37.571 Base-Backbone interact. energy: -0.761 local terms energy: -61.682670 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -391.615555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.615555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615555 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.729 local terms energy: -118.486393 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -391.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.341717 (E_RNA) where: Base-Base interactions energy: -271.768 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.331 local terms energy: -119.242711 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -374.123753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.123753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.123753 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -108.662 Base-Backbone interact. energy: 0.281 local terms energy: -121.165939 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -375.435634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.435634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.435634 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.586 local terms energy: -116.766956 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -369.835708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.835708 (E_RNA) where: Base-Base interactions energy: -253.015 where: short stacking energy: -113.093 Base-Backbone interact. energy: -0.001 local terms energy: -116.819541 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -351.203344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.203344 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.065 local terms energy: -109.981345 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -273.532413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.532413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.532413 (E_RNA) where: Base-Base interactions energy: -168.073 where: short stacking energy: -72.455 Base-Backbone interact. energy: -0.360 local terms energy: -105.099281 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -18.028 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -120.596672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.596672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.596672 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -32.695 Base-Backbone interact. energy: 0.061 local terms energy: -73.273931 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: 1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -115.858746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858746 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -44.021 Base-Backbone interact. energy: -0.455 local terms energy: -71.382294 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -132.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.529146 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -42.744 Base-Backbone interact. energy: 1.201 local terms energy: -79.226841 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -399.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310270 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.052 local terms energy: -132.339740 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -392.328930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.328930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.328930 (E_RNA) where: Base-Base interactions energy: -268.574 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.102 local terms energy: -123.652780 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -372.601667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.601667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.601667 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -113.139 Base-Backbone interact. energy: 0.029 local terms energy: -122.949317 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.916 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -375.096090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.096090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.096090 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -107.223 Base-Backbone interact. energy: 0.497 local terms energy: -114.873880 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -370.377749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.377749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377749 (E_RNA) where: Base-Base interactions energy: -254.860 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.727 local terms energy: -114.790960 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -334.432872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.432872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.432872 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.601 local terms energy: -106.400579 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -27.613 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: 404 Temperature: 1.200000 Total energy: -284.702174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.702174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.702174 (E_RNA) where: Base-Base interactions energy: -181.909 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.495 local terms energy: -102.298910 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -26.514 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -119.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.644528 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -37.897 Base-Backbone interact. energy: -0.173 local terms energy: -78.494959 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -106.723310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.723310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.723310 (E_RNA) where: Base-Base interactions energy: -28.296 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.270 local terms energy: -78.157170 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -117.307978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.307978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.307978 (E_RNA) where: Base-Base interactions energy: -46.327 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.257 local terms energy: -70.724012 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: 6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -384.818225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.818225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818225 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -117.711 Base-Backbone interact. energy: -1.376 local terms energy: -125.357017 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -391.596704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596704 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.591 local terms energy: -124.106143 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -373.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462333 (E_RNA) where: Base-Base interactions energy: -254.426 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.010 local terms energy: -119.026493 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -37.747 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -367.926577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.926577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.926577 (E_RNA) where: Base-Base interactions energy: -251.321 where: short stacking energy: -109.456 Base-Backbone interact. energy: 0.003 local terms energy: -116.608651 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -353.475773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.475773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475773 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -109.650 Base-Backbone interact. energy: 0.593 local terms energy: -110.932685 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -320.241427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.241427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241427 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.249 local terms energy: -111.749932 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -270.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.173543 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -71.467 Base-Backbone interact. energy: 0.486 local terms energy: -94.531924 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -22.526 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -112.348329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348329 (E_RNA) where: Base-Base interactions energy: -34.572 where: short stacking energy: -31.704 Base-Backbone interact. energy: 1.295 local terms energy: -79.071132 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -10.604 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -130.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427540 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -45.295 Base-Backbone interact. energy: 1.475 local terms energy: -71.485361 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -114.378922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.378922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.378922 (E_RNA) where: Base-Base interactions energy: -59.618 where: short stacking energy: -49.554 Base-Backbone interact. energy: 0.674 local terms energy: -55.435724 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -2.375 tors. eta vs tors. theta energy: -5.122 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -399.123482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.123482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.123482 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.200 local terms energy: -133.107266 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.836 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -375.533569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.533569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.533569 (E_RNA) where: Base-Base interactions energy: -258.898 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.154 local terms energy: -116.481949 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.829 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -380.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347226 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.243 local terms energy: -116.482048 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -362.686649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.686649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.686649 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -108.443 Base-Backbone interact. energy: -0.647 local terms energy: -115.712447 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -33.195 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -349.433290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.433290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.433290 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -106.487 Base-Backbone interact. energy: 0.309 local terms energy: -120.725361 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.624 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -310.241389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.241389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241389 (E_RNA) where: Base-Base interactions energy: -202.073 where: short stacking energy: -93.778 Base-Backbone interact. energy: -0.181 local terms energy: -107.987955 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -257.446020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.446020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.446020 (E_RNA) where: Base-Base interactions energy: -161.591 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.372 local terms energy: -95.483601 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -21.461 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -123.980094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.980094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.980094 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -43.127 Base-Backbone interact. energy: -1.439 local terms energy: -73.474772 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -108.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.295350 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.445 local terms energy: -71.204572 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -125.004450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.004450 (E_RNA) where: Base-Base interactions energy: -49.226 where: short stacking energy: -27.100 Base-Backbone interact. energy: 0.707 local terms energy: -76.485333 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -393.274282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.274282 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.017 local terms energy: -120.707432 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.438 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -376.253912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253912 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -113.153 Base-Backbone interact. energy: 0.627 local terms energy: -116.953751 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -379.244164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.244164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.244164 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.319 local terms energy: -118.923478 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -364.289501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.289501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289501 (E_RNA) where: Base-Base interactions energy: -246.460 where: short stacking energy: -114.148 Base-Backbone interact. energy: -1.421 local terms energy: -116.408470 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.173 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -351.360053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.360053 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.037 local terms energy: -108.933271 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -15.337 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -329.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.758189 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.062 local terms energy: -108.459795 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -265.202305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.202305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202305 (E_RNA) where: Base-Base interactions energy: -159.947 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.198 local terms energy: -105.057069 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -122.559091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.559091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.559091 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -31.469 Base-Backbone interact. energy: 0.362 local terms energy: -80.212163 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -112.854567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.854567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.854567 (E_RNA) where: Base-Base interactions energy: -40.947 where: short stacking energy: -26.288 Base-Backbone interact. energy: 0.724 local terms energy: -72.631651 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -104.572009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.572009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.572009 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -26.932 Base-Backbone interact. energy: 0.357 local terms energy: -62.436525 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -391.667559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.667559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.667559 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -122.560 Base-Backbone interact. energy: -1.514 local terms energy: -126.774491 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.876 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: 408 Temperature: 0.950000 Total energy: -396.893372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.893372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.893372 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -126.168 Base-Backbone interact. energy: -0.701 local terms energy: -117.822924 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -364.273922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.273922 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.014 local terms energy: -114.774837 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -31.529 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -377.125729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.125729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125729 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.343 local terms energy: -121.040188 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.518 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -353.474510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.474510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474510 (E_RNA) where: Base-Base interactions energy: -243.739 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.001 local terms energy: -109.734352 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -354.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.113337 (E_RNA) where: Base-Base interactions energy: -240.258 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.004 local terms energy: -113.851622 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -261.725869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725869 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -67.526 Base-Backbone interact. energy: 0.462 local terms energy: -107.808425 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -128.924544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.924544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.924544 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -37.561 Base-Backbone interact. energy: -0.100 local terms energy: -73.354149 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -7.975 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -125.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.083541 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -46.263 Base-Backbone interact. energy: 0.039 local terms energy: -76.778165 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -116.606334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.606334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.606334 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -35.765 Base-Backbone interact. energy: 1.601 local terms energy: -68.453635 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.913 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -386.649448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649448 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.231 local terms energy: -118.004435 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -377.553930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.553930 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.176 local terms energy: -126.344290 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.430 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: 409 Temperature: 1.000000 Total energy: -376.535474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.535474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.535474 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.011 local terms energy: -121.372407 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -31.125 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -364.925914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.925914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.925914 (E_RNA) where: Base-Base interactions energy: -244.151 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.490 local terms energy: -120.284323 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.521 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -340.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.409426 (E_RNA) where: Base-Base interactions energy: -222.424 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.138 local terms energy: -117.847215 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -351.894498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.894498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.894498 (E_RNA) where: Base-Base interactions energy: -241.251 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.595 local terms energy: -110.048582 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -222.402383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.402383 (E_RNA) where: Base-Base interactions energy: -134.984 where: short stacking energy: -56.599 Base-Backbone interact. energy: 1.801 local terms energy: -89.220207 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -120.682379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.682379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.682379 (E_RNA) where: Base-Base interactions energy: -50.698 where: short stacking energy: -35.474 Base-Backbone interact. energy: 0.681 local terms energy: -70.665571 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -126.851832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.851832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.851832 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.958 local terms energy: -76.942882 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -107.409101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409101 (E_RNA) where: Base-Base interactions energy: -27.553 where: short stacking energy: -25.090 Base-Backbone interact. energy: -0.317 local terms energy: -79.539426 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -394.220381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.220381 (E_RNA) where: Base-Base interactions energy: -269.956 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.413 local terms energy: -123.851042 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -389.579995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.579995 (E_RNA) where: Base-Base interactions energy: -269.018 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.116 local terms energy: -120.446115 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -13.375 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -386.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108729 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.006 local terms energy: -125.747701 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -367.236865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.236865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.236865 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -110.990 Base-Backbone interact. energy: -1.215 local terms energy: -118.291770 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.318 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -369.841824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.841824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841824 (E_RNA) where: Base-Base interactions energy: -262.190 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.006 local terms energy: -107.645744 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -342.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.116246 (E_RNA) where: Base-Base interactions energy: -232.115 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.242 local terms energy: -109.758615 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -270.063584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063584 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -76.256 Base-Backbone interact. energy: -1.306 local terms energy: -101.172572 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -119.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918145 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -39.059 Base-Backbone interact. energy: -1.159 local terms energy: -79.699539 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -5.781 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: 410 Temperature: 1.300000 Total energy: -110.470281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.470281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.470281 (E_RNA) where: Base-Base interactions energy: -37.243 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.496 local terms energy: -72.731058 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -100.461818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.461818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.461818 (E_RNA) where: Base-Base interactions energy: -39.716 where: short stacking energy: -34.384 Base-Backbone interact. energy: -0.313 local terms energy: -60.433003 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -389.419472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.419472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.419472 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.633 local terms energy: -131.011474 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -386.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622519 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.289 local terms energy: -125.211718 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -386.914676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.914676 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -118.182 Base-Backbone interact. energy: 1.278 local terms energy: -129.301601 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -363.646286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.646286 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.112 local terms energy: -115.686149 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -361.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127167 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.157 local terms energy: -120.429121 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -318.194834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.194834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194834 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.152 local terms energy: -108.626647 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -251.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.517458 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.580 local terms energy: -87.365745 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -123.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.990248 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -35.699 Base-Backbone interact. energy: -1.104 local terms energy: -78.884767 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -132.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.292129 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.490 local terms energy: -80.129089 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -9.085 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -107.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169557 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.260 local terms energy: -71.286022 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -386.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320318 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.001 local terms energy: -126.182734 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.871 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -384.591455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.591455 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.000 local terms energy: -121.866982 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -37.142 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -383.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.516023 (E_RNA) where: Base-Base interactions energy: -255.647 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.020 local terms energy: -127.849355 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -38.969 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -373.127691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.127691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.127691 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -107.606 Base-Backbone interact. energy: 0.083 local terms energy: -121.066504 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.459 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -365.519308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.519308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.519308 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -110.338 Base-Backbone interact. energy: -1.106 local terms energy: -112.071341 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -305.280569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280569 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.294 local terms energy: -101.205367 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -269.804225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.804225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.804225 (E_RNA) where: Base-Base interactions energy: -169.616 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.569 local terms energy: -99.618781 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -122.592661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.592661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.592661 (E_RNA) where: Base-Base interactions energy: -66.487 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.556 local terms energy: -55.549972 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -107.474566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.474566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474566 (E_RNA) where: Base-Base interactions energy: -42.790 where: short stacking energy: -41.300 Base-Backbone interact. energy: -0.300 local terms energy: -64.384931 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.026048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.026048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.026048 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.363 local terms energy: -77.191490 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150433 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.756 local terms energy: -133.131210 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.653 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -381.855526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.855526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855526 (E_RNA) where: Base-Base interactions energy: -260.777 where: short stacking energy: -121.969 Base-Backbone interact. energy: -1.694 local terms energy: -119.384929 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -375.394663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394663 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -108.172 Base-Backbone interact. energy: -0.002 local terms energy: -123.284246 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -373.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.133063 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -110.990 Base-Backbone interact. energy: -1.757 local terms energy: -119.452967 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.921 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -360.936131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.936131 (E_RNA) where: Base-Base interactions energy: -245.821 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.247 local terms energy: -114.868572 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.212 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -319.559038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.559038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.559038 (E_RNA) where: Base-Base interactions energy: -205.050 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.080 local terms energy: -114.429037 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -265.831130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.831130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.831130 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.157 local terms energy: -97.210258 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -138.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518410 (E_RNA) where: Base-Base interactions energy: -68.997 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.682 local terms energy: -68.839504 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -118.022309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022309 (E_RNA) where: Base-Base interactions energy: -52.318 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.259 local terms energy: -65.444726 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -104.392807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.392807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.392807 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.346 local terms energy: -62.795121 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -9.645 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -398.655417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.655417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655417 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.356 local terms energy: -132.094893 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -390.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194319 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.005 local terms energy: -126.567367 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -374.110818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110818 (E_RNA) where: Base-Base interactions energy: -251.836 where: short stacking energy: -113.299 Base-Backbone interact. energy: -1.430 local terms energy: -120.845561 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -370.389843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389843 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -110.011 Base-Backbone interact. energy: -1.940 local terms energy: -119.923042 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -359.605940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.605940 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.803 local terms energy: -113.692210 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -318.680991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.680991 (E_RNA) where: Base-Base interactions energy: -218.884 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.045 local terms energy: -99.751995 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -251.534475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.534475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.534475 (E_RNA) where: Base-Base interactions energy: -161.146 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.313 local terms energy: -90.075391 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -17.466 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: 414 Temperature: 1.250000 Total energy: -126.391503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.391503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.391503 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -28.861 Base-Backbone interact. energy: -0.776 local terms energy: -71.918616 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -110.721217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.721217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.721217 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -37.062 Base-Backbone interact. energy: 0.090 local terms energy: -72.834850 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -121.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.120028 (E_RNA) where: Base-Base interactions energy: -40.747 where: short stacking energy: -36.436 Base-Backbone interact. energy: 0.061 local terms energy: -80.434205 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -392.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.671744 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.000 local terms energy: -124.657304 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -377.240281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240281 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.272 local terms energy: -117.770000 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -375.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033867 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.295 local terms energy: -119.740248 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -370.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705835 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.098 local terms energy: -110.487481 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -367.270122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.270122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.270122 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -109.607 Base-Backbone interact. energy: -0.007 local terms energy: -111.713447 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -32.066 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -306.288815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.288815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.288815 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.116 local terms energy: -96.685924 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -261.355302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.355302 (E_RNA) where: Base-Base interactions energy: -169.679 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.278 local terms energy: -91.398310 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -23.119 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: 415 Temperature: 1.250000 Total energy: -120.493432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493432 (E_RNA) where: Base-Base interactions energy: -39.319 where: short stacking energy: -27.371 Base-Backbone interact. energy: -1.616 local terms energy: -79.558219 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -103.465386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465386 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.258 local terms energy: -65.118692 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -123.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.493159 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -31.914 Base-Backbone interact. energy: -1.020 local terms energy: -70.466018 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -395.525020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.525020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.525020 (E_RNA) where: Base-Base interactions energy: -269.791 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.286 local terms energy: -125.448012 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -382.419806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.419806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.419806 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.456 local terms energy: -116.452045 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -378.219349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.219349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219349 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.601 local terms energy: -120.695899 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -367.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.697597 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -109.463 Base-Backbone interact. energy: -0.197 local terms energy: -110.567800 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.446 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -352.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.279282 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.008 local terms energy: -113.974971 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -310.541546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.541546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541546 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.477 local terms energy: -107.233949 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -129.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.876807 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -37.149 Base-Backbone interact. energy: 0.741 local terms energy: -82.561477 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -4.125 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -211.412375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.412375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.412375 (E_RNA) where: Base-Base interactions energy: -118.766 where: short stacking energy: -71.297 Base-Backbone interact. energy: -0.006 local terms energy: -92.640260 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -23.493 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: 416 Temperature: 1.300000 Total energy: -124.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899861 (E_RNA) where: Base-Base interactions energy: -49.421 where: short stacking energy: -42.252 Base-Backbone interact. energy: -0.349 local terms energy: -75.129954 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -109.075184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.075184 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.110 local terms energy: -77.000074 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -386.078448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078448 (E_RNA) where: Base-Base interactions energy: -260.332 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.052 local terms energy: -125.694258 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -379.114502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114502 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.088 local terms energy: -118.538645 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.209 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -377.800748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.800748 (E_RNA) where: Base-Base interactions energy: -254.175 where: short stacking energy: -117.181 Base-Backbone interact. energy: 0.197 local terms energy: -123.821882 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -354.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.335962 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.205 local terms energy: -112.928558 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.014 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -362.143984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.143984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.143984 (E_RNA) where: Base-Base interactions energy: -246.951 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.288 local terms energy: -114.904901 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.887 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -307.690560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.690560 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.114 local terms energy: -105.326394 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -129.820413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.820413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.820413 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -43.151 Base-Backbone interact. energy: 1.099 local terms energy: -83.920755 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -19.094 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -136.898120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.898120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.898120 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -53.311 Base-Backbone interact. energy: 0.735 local terms energy: -80.084422 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -107.643949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.643949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643949 (E_RNA) where: Base-Base interactions energy: -41.365 where: short stacking energy: -29.471 Base-Backbone interact. energy: 0.500 local terms energy: -66.778814 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.819544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.819544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.819544 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.106 local terms energy: -70.140860 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 6.574 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -392.534315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534315 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -117.833 Base-Backbone interact. energy: -2.176 local terms energy: -128.745235 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -381.631726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631726 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.157 local terms energy: -125.650999 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -366.410177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410177 (E_RNA) where: Base-Base interactions energy: -247.942 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.023 local terms energy: -118.445677 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -367.221756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.221756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.221756 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.032 local terms energy: -112.386317 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -356.985159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.985159 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.008 local terms energy: -105.986463 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.366930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.366930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366930 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.020 local terms energy: -111.938444 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -132.477695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.477695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.477695 (E_RNA) where: Base-Base interactions energy: -50.681 where: short stacking energy: -50.111 Base-Backbone interact. energy: 0.155 local terms energy: -81.951516 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -134.136212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.136212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.136212 (E_RNA) where: Base-Base interactions energy: -56.290 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.449 local terms energy: -77.397312 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.788460 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -29.558 Base-Backbone interact. energy: -1.432 local terms energy: -72.810565 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -109.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381657 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -37.807 Base-Backbone interact. energy: 1.453 local terms energy: -69.750895 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -390.714086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714086 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.588 local terms energy: -126.985599 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -377.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097359 (E_RNA) where: Base-Base interactions energy: -254.475 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.093 local terms energy: -122.529742 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -385.664162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.664162 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.723 local terms energy: -119.009112 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -363.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158905 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -106.025 Base-Backbone interact. energy: 0.212 local terms energy: -114.721514 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -353.404508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.404508 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -111.469 Base-Backbone interact. energy: 0.424 local terms energy: -108.835645 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -321.947522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.947522 (E_RNA) where: Base-Base interactions energy: -219.809 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.168 local terms energy: -101.970672 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.445 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -134.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532283 (E_RNA) where: Base-Base interactions energy: -69.160 where: short stacking energy: -40.578 Base-Backbone interact. energy: 0.126 local terms energy: -65.498520 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -132.918354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.918354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.918354 (E_RNA) where: Base-Base interactions energy: -52.732 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.411 local terms energy: -79.774818 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -12.860 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -110.965800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.965800 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.214 local terms energy: -68.289216 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -115.211352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.211352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.211352 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.412 local terms energy: -69.304720 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.045 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -400.819222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.819222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.819222 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.733 local terms energy: -130.592580 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.188 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -391.592196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592196 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -114.334 Base-Backbone interact. energy: -1.319 local terms energy: -122.316091 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -377.950009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.950009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.950009 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.110 local terms energy: -113.640571 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -31.875 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -364.373987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.373987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.373987 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -113.244 Base-Backbone interact. energy: 0.776 local terms energy: -113.982273 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -320.371876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.371876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.371876 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -103.928 Base-Backbone interact. energy: -1.124 local terms energy: -105.116777 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -348.566424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.566424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.566424 (E_RNA) where: Base-Base interactions energy: -237.854 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.551 local terms energy: -110.160652 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -145.470847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.470847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.470847 (E_RNA) where: Base-Base interactions energy: -64.705 where: short stacking energy: -56.640 Base-Backbone interact. energy: 0.179 local terms energy: -80.945037 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.656 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -126.716870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.716870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.716870 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.124 local terms energy: -82.874762 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -9.218 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: 420 Temperature: 1.300000 Total energy: -115.810596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.810596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.810596 (E_RNA) where: Base-Base interactions energy: -61.833 where: short stacking energy: -27.615 Base-Backbone interact. energy: -1.036 local terms energy: -52.942097 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.288 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -105.542034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.542034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.542034 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.207 local terms energy: -59.390720 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -1.260 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -383.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.916482 (E_RNA) where: Base-Base interactions energy: -255.860 where: short stacking energy: -112.269 Base-Backbone interact. energy: 0.632 local terms energy: -128.688151 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.495 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -388.231252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.231252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231252 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.026 local terms energy: -133.675794 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -380.538225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.538225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.538225 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.063 local terms energy: -123.852846 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -378.125622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125622 (E_RNA) where: Base-Base interactions energy: -259.578 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.324 local terms energy: -118.223702 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -302.498415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498415 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.071 local terms energy: -105.697665 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -363.056727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.056727 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.012 local terms energy: -106.359491 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -125.222716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222716 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.939 local terms energy: -59.531669 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -132.430870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.430870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.430870 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -46.404 Base-Backbone interact. energy: -2.185 local terms energy: -63.585416 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -10.831 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.470 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -140.035882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.035882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.035882 (E_RNA) where: Base-Base interactions energy: -63.258 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.768 local terms energy: -76.009741 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.313 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -112.367481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.367481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.367481 (E_RNA) where: Base-Base interactions energy: -45.880 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.148 local terms energy: -66.339620 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.336 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -395.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092965 (E_RNA) where: Base-Base interactions energy: -269.886 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.606 local terms energy: -124.601396 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -376.142457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.142457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.142457 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.014 local terms energy: -118.715485 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -397.549978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.549978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.549978 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.226 local terms energy: -124.833388 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -367.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.754056 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.079 local terms energy: -117.399633 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -361.525276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.525276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.525276 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -110.004 Base-Backbone interact. energy: -1.223 local terms energy: -105.279478 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -306.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.903845 (E_RNA) where: Base-Base interactions energy: -203.927 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.213 local terms energy: -102.763115 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -138.865933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.865933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.865933 (E_RNA) where: Base-Base interactions energy: -58.719 where: short stacking energy: -55.352 Base-Backbone interact. energy: 0.018 local terms energy: -80.165023 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -125.669599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.669599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.669599 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -47.097 Base-Backbone interact. energy: -0.389 local terms energy: -77.614069 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -130.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.671362 (E_RNA) where: Base-Base interactions energy: -59.313 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.713 local terms energy: -70.645850 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -7.582 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -106.492479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.492479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.492479 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.895 local terms energy: -55.840431 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -387.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325818 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.001 local terms energy: -116.657530 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -378.609400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.609400 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.488 local terms energy: -127.472119 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.231 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -371.798871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.798871 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.028 local terms energy: -120.670635 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -371.355997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.355997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.355997 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.475 local terms energy: -109.434337 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.311 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -371.213904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213904 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.151 local terms energy: -119.678186 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -37.863 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -311.069281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.069281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.069281 (E_RNA) where: Base-Base interactions energy: -208.751 where: short stacking energy: -91.019 Base-Backbone interact. energy: -2.114 local terms energy: -100.204145 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -149.849793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.849793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.849793 (E_RNA) where: Base-Base interactions energy: -68.923 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.077 local terms energy: -80.849565 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -11.027 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -133.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.406732 (E_RNA) where: Base-Base interactions energy: -59.424 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.241 local terms energy: -73.741609 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -132.169693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.169693 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.248 local terms energy: -80.739684 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -106.896603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.896603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.896603 (E_RNA) where: Base-Base interactions energy: -41.089 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.342 local terms energy: -65.466028 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -391.300801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300801 (E_RNA) where: Base-Base interactions energy: -267.182 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.011 local terms energy: -124.107473 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -387.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982125 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.087 local terms energy: -121.706824 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -386.833507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.833507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833507 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -109.530 Base-Backbone interact. energy: -2.283 local terms energy: -131.673608 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -365.585964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.585964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585964 (E_RNA) where: Base-Base interactions energy: -259.516 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.007 local terms energy: -106.062365 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -357.188248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.188248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.188248 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.031 local terms energy: -116.312687 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -313.616348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.616348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.616348 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -96.663 Base-Backbone interact. energy: -0.394 local terms energy: -102.166042 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -26.267 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -135.592568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.592568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.592568 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -54.716 Base-Backbone interact. energy: -1.107 local terms energy: -79.769422 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -119.252378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.252378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.252378 (E_RNA) where: Base-Base interactions energy: -43.096 where: short stacking energy: -32.134 Base-Backbone interact. energy: -0.272 local terms energy: -75.884459 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -108.057436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.057436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.057436 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -41.229 Base-Backbone interact. energy: 0.696 local terms energy: -67.347896 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -110.481967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.481967 (E_RNA) where: Base-Base interactions energy: -30.064 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.236 local terms energy: -80.182101 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -389.956385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.956385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956385 (E_RNA) where: Base-Base interactions energy: -270.857 where: short stacking energy: -123.945 Base-Backbone interact. energy: 0.550 local terms energy: -119.649711 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -390.591040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.591040 (E_RNA) where: Base-Base interactions energy: -264.669 where: short stacking energy: -117.924 Base-Backbone interact. energy: -2.067 local terms energy: -123.854500 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -384.218637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.218637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.218637 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.035 local terms energy: -131.012937 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -371.803192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.803192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.803192 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.002 local terms energy: -104.752967 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.143 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -356.119023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119023 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.044 local terms energy: -112.968492 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -341.843593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.843593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843593 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -107.748 Base-Backbone interact. energy: -0.132 local terms energy: -108.542476 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -133.461215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.461215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.461215 (E_RNA) where: Base-Base interactions energy: -61.234 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.384 local terms energy: -71.843857 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -6.306 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: 425 Temperature: 1.250000 Total energy: -120.551498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551498 (E_RNA) where: Base-Base interactions energy: -48.953 where: short stacking energy: -43.004 Base-Backbone interact. energy: 1.726 local terms energy: -73.324809 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.095 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -121.786329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786329 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -56.369 Base-Backbone interact. energy: 0.524 local terms energy: -65.613563 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.118 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -102.434630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.434630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.434630 (E_RNA) where: Base-Base interactions energy: -32.615 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.225 local terms energy: -69.594427 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -395.673227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.673227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.673227 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.005 local terms energy: -120.149894 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -34.620 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -382.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.540099 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.001 local terms energy: -123.935931 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -372.800871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.800871 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.007 local terms energy: -116.892543 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -368.773291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.773291 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.104 local terms energy: -116.612843 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -370.666545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666545 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.018 local terms energy: -120.809304 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -357.916044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.916044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.916044 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.030 local terms energy: -120.959786 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.334 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -131.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028972 (E_RNA) where: Base-Base interactions energy: -53.421 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.358 local terms energy: -77.249996 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -7.183 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -121.601467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601467 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -39.126 Base-Backbone interact. energy: -0.002 local terms energy: -74.861212 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -5.873 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -175.637920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.637920 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -45.878 Base-Backbone interact. energy: 0.262 local terms energy: -79.152399 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -118.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.093476 (E_RNA) where: Base-Base interactions energy: -48.973 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.241 local terms energy: -68.879848 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -2.217 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -394.400133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.400133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.400133 (E_RNA) where: Base-Base interactions energy: -274.536 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.005 local terms energy: -119.859875 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -372.392141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.392141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.392141 (E_RNA) where: Base-Base interactions energy: -254.598 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.062 local terms energy: -117.731737 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -380.948412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.948412 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.004 local terms energy: -123.995914 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -371.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.738144 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.477 local terms energy: -110.836544 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -356.016167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.016167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.016167 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.081 local terms energy: -115.655445 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.481 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -350.203368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.203368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.203368 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.353 local terms energy: -117.993264 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -140.215267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.215267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.215267 (E_RNA) where: Base-Base interactions energy: -61.265 where: short stacking energy: -56.638 Base-Backbone interact. energy: -0.161 local terms energy: -78.788886 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -213.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.603816 (E_RNA) where: Base-Base interactions energy: -124.482 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.340 local terms energy: -88.782042 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -111.583597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.583597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.583597 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -36.249 Base-Backbone interact. energy: -0.317 local terms energy: -66.025394 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -115.162121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.162121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.162121 (E_RNA) where: Base-Base interactions energy: -37.475 where: short stacking energy: -34.218 Base-Backbone interact. energy: 1.198 local terms energy: -78.884968 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -2.472 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: 428 Temperature: 0.900000 Total energy: -389.703021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703021 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.001 local terms energy: -122.741955 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -381.278652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278652 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.002 local terms energy: -121.044928 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -32.538 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: 428 Temperature: 1.000000 Total energy: -372.802370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.802370 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -105.727 Base-Backbone interact. energy: 0.069 local terms energy: -117.562007 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -373.009562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.009562 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.007 local terms energy: -114.524301 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -16.590 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -363.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.864327 (E_RNA) where: Base-Base interactions energy: -251.140 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.268 local terms energy: -112.456596 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.171 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -358.272167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272167 (E_RNA) where: Base-Base interactions energy: -243.628 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.338 local terms energy: -114.305403 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.235 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -227.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.622761 (E_RNA) where: Base-Base interactions energy: -133.884 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.058 local terms energy: -93.681240 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -23.508 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -134.193856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.193856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.193856 (E_RNA) where: Base-Base interactions energy: -61.694 where: short stacking energy: -34.778 Base-Backbone interact. energy: -1.563 local terms energy: -70.937482 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -119.994969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994969 (E_RNA) where: Base-Base interactions energy: -41.868 where: short stacking energy: -40.161 Base-Backbone interact. energy: -1.384 local terms energy: -76.743327 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -112.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.132175 (E_RNA) where: Base-Base interactions energy: -48.587 where: short stacking energy: -37.414 Base-Backbone interact. energy: 1.933 local terms energy: -65.478296 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -398.125367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.125367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.125367 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.007 local terms energy: -130.292685 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -377.257825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257825 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.002 local terms energy: -118.587401 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -373.748114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.748114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748114 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.020 local terms energy: -118.859700 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -371.713741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.713741 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.240 local terms energy: -110.036821 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -369.971435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.971435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971435 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.012 local terms energy: -123.162351 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -371.401180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.401180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.401180 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.005 local terms energy: -110.150816 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -219.026399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.026399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.026399 (E_RNA) where: Base-Base interactions energy: -135.908 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.275 local terms energy: -82.843789 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -120.420075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.420075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.420075 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -25.989 Base-Backbone interact. energy: -0.723 local terms energy: -70.434863 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -12.616 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -116.503270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503270 (E_RNA) where: Base-Base interactions energy: -45.870 where: short stacking energy: -32.105 Base-Backbone interact. energy: 0.154 local terms energy: -70.786536 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -108.591999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.591999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.591999 (E_RNA) where: Base-Base interactions energy: -48.510 where: short stacking energy: -41.759 Base-Backbone interact. energy: 0.415 local terms energy: -60.497076 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -390.735944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.735944 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.445 local terms energy: -120.740414 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.890 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -388.937876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.937876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.937876 (E_RNA) where: Base-Base interactions energy: -265.835 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.595 local terms energy: -122.507642 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -384.758438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.758438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.758438 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.630 local terms energy: -120.585425 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.594 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -376.811767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811767 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.555 local terms energy: -118.406827 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -356.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780097 (E_RNA) where: Base-Base interactions energy: -244.061 where: short stacking energy: -103.832 Base-Backbone interact. energy: -0.013 local terms energy: -112.706657 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.190 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -362.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.253870 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.181 local terms energy: -117.138134 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -208.659600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.659600 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -65.466 Base-Backbone interact. energy: 3.296 local terms energy: -98.278574 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -14.112 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -120.658519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658519 (E_RNA) where: Base-Base interactions energy: -27.709 where: short stacking energy: -22.988 Base-Backbone interact. energy: -0.066 local terms energy: -92.883865 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.896 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -112.693382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.693382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.693382 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -26.093 Base-Backbone interact. energy: -0.299 local terms energy: -72.875378 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -120.889458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.889458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.889458 (E_RNA) where: Base-Base interactions energy: -51.483 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.951 local terms energy: -68.456236 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -398.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.572176 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.001 local terms energy: -125.297623 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -37.696 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -378.502714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502714 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.466 local terms energy: -119.705241 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -379.506135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.506135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.506135 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.003 local terms energy: -122.177175 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -373.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275478 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -111.452 Base-Backbone interact. energy: -2.350 local terms energy: -123.721302 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.179 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -354.141041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.141041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.141041 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -105.790 Base-Backbone interact. energy: -0.611 local terms energy: -109.117170 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -355.536876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.536876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536876 (E_RNA) where: Base-Base interactions energy: -245.852 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.954 local terms energy: -108.730845 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -185.682770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.682770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.682770 (E_RNA) where: Base-Base interactions energy: -101.402 where: short stacking energy: -49.707 Base-Backbone interact. energy: 1.607 local terms energy: -85.887755 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -140.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.442405 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.108 local terms energy: -85.746090 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -16.095 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -120.947420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.947420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.947420 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.399 local terms energy: -67.114190 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.206 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -106.244126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.244126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.244126 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -32.137 Base-Backbone interact. energy: 0.209 local terms energy: -67.598318 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -388.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624247 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -122.200 Base-Backbone interact. energy: -0.283 local terms energy: -121.272118 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -38.321 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -391.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938916 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.001 local terms energy: -127.660162 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -382.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797935 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.221 local terms energy: -128.592614 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -367.789398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.789398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.789398 (E_RNA) where: Base-Base interactions energy: -245.622 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.001 local terms energy: -122.166226 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -351.181496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.181496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181496 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.061 local terms energy: -107.846968 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -358.124341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.124341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.124341 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.002 local terms energy: -113.991926 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -120.894113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.894113 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.069 local terms energy: -79.837303 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -251.102005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.102005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.102005 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -75.977 Base-Backbone interact. energy: 0.850 local terms energy: -84.829987 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -118.097511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.097511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.097511 (E_RNA) where: Base-Base interactions energy: -52.810 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.067 local terms energy: -65.220371 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -121.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.320180 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.454 local terms energy: -70.352910 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -394.984067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984067 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.075 local terms energy: -122.441092 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -39.716 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -387.207850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.207850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.207850 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -120.119 Base-Backbone interact. energy: 0.909 local terms energy: -117.206790 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.624 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.275609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275609 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.650 local terms energy: -123.809919 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.754 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -338.727511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.727511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.727511 (E_RNA) where: Base-Base interactions energy: -225.418 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.958 local terms energy: -112.352177 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -369.557942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.557942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.557942 (E_RNA) where: Base-Base interactions energy: -251.100 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.620 local terms energy: -117.837932 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -361.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412013 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -109.213 Base-Backbone interact. energy: 0.215 local terms energy: -121.257035 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -176.154101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.154101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.154101 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -55.828 Base-Backbone interact. energy: 2.082 local terms energy: -90.534360 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -14.278 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -296.277805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277805 (E_RNA) where: Base-Base interactions energy: -202.463 where: short stacking energy: -92.694 Base-Backbone interact. energy: -0.328 local terms energy: -93.487208 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -104.310668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.310668 (E_RNA) where: Base-Base interactions energy: -47.085 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.521 local terms energy: -56.703829 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.642 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -113.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.136486 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -33.730 Base-Backbone interact. energy: -0.217 local terms energy: -79.172415 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -394.316809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316809 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.572 local terms energy: -131.102430 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.324 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -394.440273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.440273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.440273 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.326 local terms energy: -129.940138 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -376.574699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.574699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.574699 (E_RNA) where: Base-Base interactions energy: -258.589 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.715 local terms energy: -117.270865 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -353.065842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.065842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065842 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.126 local terms energy: -112.205695 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.312 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -369.289995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.289995 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.021 local terms energy: -114.836776 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -354.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.197398 (E_RNA) where: Base-Base interactions energy: -239.919 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.001 local terms energy: -114.278051 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -299.806548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.806548 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.222 local terms energy: -95.435119 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -124.910516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.910516 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.194 local terms energy: -72.116182 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -122.648837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.648837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.648837 (E_RNA) where: Base-Base interactions energy: -49.399 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.104 local terms energy: -73.145300 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -104.652835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652835 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -27.286 Base-Backbone interact. energy: -0.288 local terms energy: -72.147343 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -397.158457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.158457 (E_RNA) where: Base-Base interactions energy: -265.901 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.005 local terms energy: -131.252422 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.394096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.394096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394096 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -117.217 Base-Backbone interact. energy: 0.161 local terms energy: -124.834053 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -378.078671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.078671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.078671 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.002 local terms energy: -124.576200 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.289 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -371.850288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.850288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.850288 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.092 local terms energy: -110.176040 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -363.058329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.058329 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.088 local terms energy: -120.834190 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -14.377 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -356.933541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.933541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.933541 (E_RNA) where: Base-Base interactions energy: -247.152 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.101 local terms energy: -109.680907 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -323.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.037689 (E_RNA) where: Base-Base interactions energy: -227.641 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.570 local terms energy: -94.826307 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -109.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709568 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.681 local terms energy: -70.418177 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -113.261374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.261374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.261374 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.383 local terms energy: -61.883405 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -96.061144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.061144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.061144 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -26.117 Base-Backbone interact. energy: 0.688 local terms energy: -65.498251 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.226772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.226772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.226772 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.090 local terms energy: -123.206067 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -389.517802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.517802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.517802 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -115.744 Base-Backbone interact. energy: -2.025 local terms energy: -125.952498 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.182 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -388.966903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.966903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966903 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.010 local terms energy: -120.626399 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -377.625175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.625175 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.317 local terms energy: -124.786232 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -366.682593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.682593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.682593 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.040 local terms energy: -117.591498 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.203 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -345.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970517 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.065 local terms energy: -120.032277 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -318.278294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.278294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.278294 (E_RNA) where: Base-Base interactions energy: -210.939 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.752 local terms energy: -106.586688 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -110.012217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.012217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.012217 (E_RNA) where: Base-Base interactions energy: -41.491 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.270 local terms energy: -68.251627 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -111.382120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.382120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.382120 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.641 local terms energy: -72.670587 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -108.090624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.090624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.090624 (E_RNA) where: Base-Base interactions energy: -30.673 where: short stacking energy: -30.673 Base-Backbone interact. energy: 0.122 local terms energy: -77.539950 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -390.790926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.790926 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.042 local terms energy: -123.264525 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717304 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.199 local terms energy: -131.137144 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.233 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -377.497141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497141 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.862 local terms energy: -124.319616 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -369.928502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.928502 (E_RNA) where: Base-Base interactions energy: -247.697 where: short stacking energy: -108.860 Base-Backbone interact. energy: 0.112 local terms energy: -122.343950 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -359.461121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.461121 (E_RNA) where: Base-Base interactions energy: -244.756 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.045 local terms energy: -114.660022 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -364.651289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.651289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.651289 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.400 local terms energy: -120.077524 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -283.760047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.760047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.760047 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.158 local terms energy: -84.917474 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -127.090170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.090170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.090170 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.361 local terms energy: -82.631077 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -107.923049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.923049 (E_RNA) where: Base-Base interactions energy: -29.899 where: short stacking energy: -22.516 Base-Backbone interact. energy: 0.460 local terms energy: -78.484114 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: 2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -105.821523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.821523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.821523 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -36.965 Base-Backbone interact. energy: -0.525 local terms energy: -59.273690 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -1.190 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -393.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.297867 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.001 local terms energy: -126.501319 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -381.331141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331141 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.019 local terms energy: -116.626068 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -379.892146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.892146 (E_RNA) where: Base-Base interactions energy: -254.832 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.332 local terms energy: -124.727620 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -362.131566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.131566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.131566 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.006 local terms energy: -117.221509 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -358.564494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564494 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.595 local terms energy: -100.859612 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -33.094 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -350.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.431716 (E_RNA) where: Base-Base interactions energy: -232.353 where: short stacking energy: -108.132 Base-Backbone interact. energy: -0.096 local terms energy: -117.981917 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -285.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.272012 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.729 local terms energy: -88.199072 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.403 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -119.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839517 (E_RNA) where: Base-Base interactions energy: -46.631 where: short stacking energy: -46.731 Base-Backbone interact. energy: 1.242 local terms energy: -74.450883 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -117.011825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.011825 (E_RNA) where: Base-Base interactions energy: -51.194 where: short stacking energy: -43.532 Base-Backbone interact. energy: 0.997 local terms energy: -66.815019 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -115.344673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.344673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.344673 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -33.490 Base-Backbone interact. energy: 0.388 local terms energy: -77.387992 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -7.858 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -387.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607784 (E_RNA) where: Base-Base interactions energy: -269.367 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.002 local terms energy: -118.239450 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -397.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083596 (E_RNA) where: Base-Base interactions energy: -266.109 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.013 local terms energy: -130.962188 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -382.778983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.778983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.778983 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.002 local terms energy: -130.399953 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.321 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -375.053030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.053030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.053030 (E_RNA) where: Base-Base interactions energy: -259.479 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.085 local terms energy: -115.488435 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -30.014 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -368.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.561229 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.026 local terms energy: -120.688306 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -336.900482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.900482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.900482 (E_RNA) where: Base-Base interactions energy: -230.851 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.041 local terms energy: -106.008244 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -303.177465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.177465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.177465 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.362 local terms energy: -100.156810 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -121.796162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796162 (E_RNA) where: Base-Base interactions energy: -43.372 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.170 local terms energy: -78.253701 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -6.680 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -121.986076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.986076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.986076 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -33.548 Base-Backbone interact. energy: -1.088 local terms energy: -85.598592 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -10.562 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -116.379935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.379935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.379935 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -31.135 Base-Backbone interact. energy: 0.129 local terms energy: -70.063897 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -382.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492393 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.248 local terms energy: -126.169466 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -384.242559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.242559 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -114.994 Base-Backbone interact. energy: -1.163 local terms energy: -123.347590 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -386.120634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.120634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120634 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.052 local terms energy: -123.629553 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -368.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163887 (E_RNA) where: Base-Base interactions energy: -248.102 where: short stacking energy: -109.750 Base-Backbone interact. energy: -1.365 local terms energy: -118.697301 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -344.501103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.501103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.501103 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.598 local terms energy: -115.167516 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -335.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.368060 (E_RNA) where: Base-Base interactions energy: -218.911 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.000 local terms energy: -116.456251 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -307.887750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887750 (E_RNA) where: Base-Base interactions energy: -209.474 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.363 local terms energy: -98.050838 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -122.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.428936 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.277 local terms energy: -82.417668 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -5.441 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -134.602752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.602752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.602752 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.157 local terms energy: -82.064996 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -9.729 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: 440 Temperature: 1.350000 Total energy: -113.376312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.376312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.376312 (E_RNA) where: Base-Base interactions energy: -46.152 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.215 local terms energy: -67.009388 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -398.999694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.999694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.999694 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.001 local terms energy: -133.779804 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.287 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -382.373070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.373070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.373070 (E_RNA) where: Base-Base interactions energy: -255.856 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.014 local terms energy: -126.502681 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -381.461560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.461560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.461560 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -115.412 Base-Backbone interact. energy: 0.137 local terms energy: -116.708125 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -371.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.940591 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.006 local terms energy: -109.746233 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.850 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -328.283868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.283868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.283868 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -91.559 Base-Backbone interact. energy: 1.894 local terms energy: -109.789268 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -313.707101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.707101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.707101 (E_RNA) where: Base-Base interactions energy: -224.103 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.199 local terms energy: -89.405214 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -348.741946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.741946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.741946 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.101 local terms energy: -109.596906 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -126.920665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.920665 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.238 local terms energy: -82.647425 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.463 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -116.416915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.416915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.416915 (E_RNA) where: Base-Base interactions energy: -50.009 where: short stacking energy: -41.509 Base-Backbone interact. energy: 1.075 local terms energy: -67.482797 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -113.228263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228263 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.173 local terms energy: -78.476312 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -381.687634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.687634 (E_RNA) where: Base-Base interactions energy: -256.534 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.067 local terms energy: -125.086215 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -391.299775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299775 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -122.684 Base-Backbone interact. energy: -1.137 local terms energy: -116.750603 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -377.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.331983 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.166 local terms energy: -122.203120 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.798873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798873 (E_RNA) where: Base-Base interactions energy: -251.653 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.006 local terms energy: -116.140168 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -18.999 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -328.136309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.136309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.136309 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -91.161 Base-Backbone interact. energy: 0.926 local terms energy: -97.106817 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -26.269 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -311.566423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566423 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -87.717 Base-Backbone interact. energy: -2.188 local terms energy: -110.010974 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -351.649032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.649032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.649032 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.753 local terms energy: -110.368496 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -119.514053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.514053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.514053 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -37.718 Base-Backbone interact. energy: -2.565 local terms energy: -70.165858 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -116.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.298263 (E_RNA) where: Base-Base interactions energy: -42.993 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.631 local terms energy: -72.673583 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -99.189315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.189315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.189315 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -30.071 Base-Backbone interact. energy: -0.311 local terms energy: -58.160810 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -390.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.367716 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -122.431 Base-Backbone interact. energy: -1.456 local terms energy: -121.976457 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -383.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.744019 (E_RNA) where: Base-Base interactions energy: -258.074 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.474 local terms energy: -125.195809 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.012 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -375.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.671396 (E_RNA) where: Base-Base interactions energy: -260.897 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.002 local terms energy: -114.772355 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -364.909142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909142 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.506 local terms energy: -120.422258 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.722 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -315.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.408404 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -94.807 Base-Backbone interact. energy: 0.962 local terms energy: -91.088185 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -367.585407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585407 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.168 local terms energy: -121.938211 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -20.052 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -322.801442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801442 (E_RNA) where: Base-Base interactions energy: -215.569 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.121 local terms energy: -107.111492 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -120.707897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.707897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.707897 (E_RNA) where: Base-Base interactions energy: -58.798 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.664 local terms energy: -61.246301 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -7.408 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: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -108.901493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901493 (E_RNA) where: Base-Base interactions energy: -46.787 where: short stacking energy: -29.496 Base-Backbone interact. energy: -0.398 local terms energy: -61.716438 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -101.236633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.236633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236633 (E_RNA) where: Base-Base interactions energy: -26.295 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.455 local terms energy: -74.486152 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -386.540141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.540141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.540141 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.051 local terms energy: -122.099927 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.881 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -395.518836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518836 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.003 local terms energy: -133.015593 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -362.833574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.833574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833574 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.159 local terms energy: -115.313089 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -371.809219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.809219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.809219 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.037 local terms energy: -126.766555 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.199 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -359.727635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727635 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.029 local terms energy: -114.841821 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -322.356172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356172 (E_RNA) where: Base-Base interactions energy: -221.720 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.082 local terms energy: -100.554350 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -295.025976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.025976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.025976 (E_RNA) where: Base-Base interactions energy: -187.527 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.843 local terms energy: -106.655982 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -28.022 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -113.705814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705814 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -40.980 Base-Backbone interact. energy: 0.564 local terms energy: -73.289896 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 2.921 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -127.187003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.187003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.187003 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.221 local terms energy: -80.009736 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -115.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.636257 (E_RNA) where: Base-Base interactions energy: -42.540 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.167 local terms energy: -72.930117 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -387.599523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.599523 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.014 local terms energy: -125.701445 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -376.230795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.230795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230795 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.606 local terms energy: -116.669496 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -32.295 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -378.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776297 (E_RNA) where: Base-Base interactions energy: -257.578 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.703 local terms energy: -120.494742 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -377.346948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346948 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.611 local terms energy: -120.180088 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -350.723947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.723947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.723947 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.077 local terms energy: -109.568748 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.880 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: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -320.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513761 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.909 local terms energy: -105.308352 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -307.169415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.169415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.169415 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.264 local terms energy: -104.085355 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -27.543 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -124.887793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.887793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.887793 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.132 local terms energy: -75.264215 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -113.296446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.296446 (E_RNA) where: Base-Base interactions energy: -48.278 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.406 local terms energy: -64.611734 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -111.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980071 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -31.261 Base-Backbone interact. energy: -0.349 local terms energy: -72.007349 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -391.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.153444 (E_RNA) where: Base-Base interactions energy: -267.730 where: short stacking energy: -113.265 Base-Backbone interact. energy: -1.011 local terms energy: -122.412546 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.846 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -388.723142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723142 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.009 local terms energy: -123.498614 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -386.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733475 (E_RNA) where: Base-Base interactions energy: -265.020 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.325 local terms energy: -121.388483 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.177 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -373.178366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.178366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.178366 (E_RNA) where: Base-Base interactions energy: -262.258 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.781 local terms energy: -110.139631 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -361.161730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.161730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.161730 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.049 local terms energy: -121.305139 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -32.876 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -312.535817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.535817 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -95.849 Base-Backbone interact. energy: -1.008 local terms energy: -100.664657 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -303.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.632073 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.084 local terms energy: -108.286044 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.574 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -127.794961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794961 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.229 local terms energy: -67.344363 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -116.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.394199 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -41.294 Base-Backbone interact. energy: 0.190 local terms energy: -63.404613 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -1.662 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -129.470309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.470309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.470309 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.219 local terms energy: -71.682770 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -1.187 tors. eta vs tors. theta energy: -14.200 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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -383.079874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.079874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079874 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.441 local terms energy: -118.636013 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -20.295 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -386.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351984 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -116.120 Base-Backbone interact. energy: -1.836 local terms energy: -121.923397 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -13.888 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -371.138697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.138697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138697 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.018 local terms energy: -129.376166 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -358.134324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134324 (E_RNA) where: Base-Base interactions energy: -243.040 where: short stacking energy: -106.153 Base-Backbone interact. energy: -0.091 local terms energy: -115.003988 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -30.025 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -361.811397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.811397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811397 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.384 local terms energy: -116.899772 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -289.884931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884931 (E_RNA) where: Base-Base interactions energy: -192.372 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.107 local terms energy: -97.406237 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -300.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.432520 (E_RNA) where: Base-Base interactions energy: -204.736 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.043 local terms energy: -95.653669 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -128.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.949071 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.146 local terms energy: -79.487604 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -111.994489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.994489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.994489 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.661 local terms energy: -70.315943 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -0.324 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -104.212033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.212033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.212033 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.302 local terms energy: -68.683830 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: 0.089 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -388.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463872 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.323 local terms energy: -124.504210 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.405 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -370.353004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.353004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.353004 (E_RNA) where: Base-Base interactions energy: -245.454 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.052 local terms energy: -124.847359 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.714 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -383.477076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.477076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.477076 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.022 local terms energy: -124.131623 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -368.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.521481 (E_RNA) where: Base-Base interactions energy: -257.217 where: short stacking energy: -118.724 Base-Backbone interact. energy: -0.593 local terms energy: -110.711802 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.513 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -372.372376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.372376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372376 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.000 local terms energy: -118.494855 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -30.590 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: 448 Temperature: 1.150000 Total energy: -315.456158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.456158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.456158 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.138 local terms energy: -108.777678 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -17.499 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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -311.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.220670 (E_RNA) where: Base-Base interactions energy: -210.756 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.560 local terms energy: -99.904908 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -122.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.261610 (E_RNA) where: Base-Base interactions energy: -48.241 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.972 local terms energy: -73.048355 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -146.117382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.117382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.117382 (E_RNA) where: Base-Base interactions energy: -63.024 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.296 local terms energy: -82.797804 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -106.854999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.854999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.854999 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -25.527 Base-Backbone interact. energy: 0.513 local terms energy: -71.467155 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.893 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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -389.584216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584216 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -112.608 Base-Backbone interact. energy: -0.946 local terms energy: -120.474321 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.445 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: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -382.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188125 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.495 local terms energy: -117.743823 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -370.199005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199005 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.347 local terms energy: -123.274022 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -366.692764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.692764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.692764 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.248 local terms energy: -119.433381 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -358.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.268036 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.238 local terms energy: -112.112108 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -8.144 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -327.566458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.566458 (E_RNA) where: Base-Base interactions energy: -211.672 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.129 local terms energy: -115.765623 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -28.694 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -310.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.168186 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.181 local terms energy: -105.480482 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -24.235 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -119.239237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.239237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.239237 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -38.743 Base-Backbone interact. energy: 0.185 local terms energy: -76.137477 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -124.017640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017640 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.710 local terms energy: -71.601415 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -2.011 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -108.457748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.457748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457748 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -36.274 Base-Backbone interact. energy: 3.925 local terms energy: -71.640581 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -389.346097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.346097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.346097 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.910 local terms energy: -128.724158 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -393.105863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.105863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.105863 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.246 local terms energy: -131.531585 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -382.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.326520 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.370 local terms energy: -123.772682 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -361.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427795 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.033 local terms energy: -118.081899 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -364.592183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.592183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.592183 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -107.955 Base-Backbone interact. energy: 0.066 local terms energy: -118.889180 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -321.187037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187037 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.033 local terms energy: -103.274071 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -312.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.184126 (E_RNA) where: Base-Base interactions energy: -225.305 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.098 local terms energy: -86.781010 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -22.189 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -132.689792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.689792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689792 (E_RNA) where: Base-Base interactions energy: -47.815 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.120 local terms energy: -84.754295 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -116.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.302770 (E_RNA) where: Base-Base interactions energy: -38.746 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.007 local terms energy: -77.550179 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -6.132 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.350636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350636 (E_RNA) where: Base-Base interactions energy: -34.109 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.168 local terms energy: -73.072848 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -12.187 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -393.158419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158419 (E_RNA) where: Base-Base interactions energy: -272.928 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.169 local terms energy: -120.061598 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.458 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.467533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467533 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.001 local terms energy: -126.580961 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -40.129 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -368.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.248104 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.073 local terms energy: -112.637907 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.560 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -372.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.538660 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.002 local terms energy: -118.694150 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -355.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738523 (E_RNA) where: Base-Base interactions energy: -236.121 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.016 local terms energy: -119.601801 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -311.303977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303977 (E_RNA) where: Base-Base interactions energy: -206.026 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.005 local terms energy: -105.272111 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -303.603675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.603675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.603675 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.222 local terms energy: -113.261210 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -25.897 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -121.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.976062 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -35.982 Base-Backbone interact. energy: -0.109 local terms energy: -76.583386 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -140.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.877951 (E_RNA) where: Base-Base interactions energy: -72.939 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.163 local terms energy: -67.775916 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -115.211193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.211193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.211193 (E_RNA) where: Base-Base interactions energy: -42.199 where: short stacking energy: -40.794 Base-Backbone interact. energy: -0.338 local terms energy: -72.673944 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.093 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -387.081731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.081731 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.194 local terms energy: -129.103134 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -375.534452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.534452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.534452 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.053 local terms energy: -124.065341 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.467 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -369.483886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483886 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.457 local terms energy: -109.908887 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.713 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -374.065948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.065948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.065948 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.002 local terms energy: -116.321192 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -358.640788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.640788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.640788 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.002 local terms energy: -106.809914 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -305.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.571466 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.207 local terms energy: -101.344582 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -24.892 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: 452 Temperature: 1.200000 Total energy: -305.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.305019 (E_RNA) where: Base-Base interactions energy: -188.495 where: short stacking energy: -89.420 Base-Backbone interact. energy: -1.156 local terms energy: -115.654012 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -12.813 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -121.192241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192241 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.631 local terms energy: -61.861357 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -10.820 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -113.100189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.100189 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -40.264 Base-Backbone interact. energy: 0.376 local terms energy: -66.124284 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -5.183 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -110.813728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.813728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.813728 (E_RNA) where: Base-Base interactions energy: -39.730 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.245 local terms energy: -70.838391 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 1.690 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -387.094663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.094663 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.493 local terms energy: -121.341415 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.709 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -390.109837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.109837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.109837 (E_RNA) where: Base-Base interactions energy: -265.638 where: short stacking energy: -120.491 Base-Backbone interact. energy: -1.158 local terms energy: -123.313869 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -386.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.820392 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.004 local terms energy: -120.294853 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -379.306126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.306126 (E_RNA) where: Base-Base interactions energy: -257.041 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.088 local terms energy: -122.176940 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -340.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.005749 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.318 local terms energy: -100.469681 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -324.951713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.951713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.951713 (E_RNA) where: Base-Base interactions energy: -216.525 where: short stacking energy: -86.750 Base-Backbone interact. energy: 0.520 local terms energy: -108.946974 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.377 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -302.767479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.767479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767479 (E_RNA) where: Base-Base interactions energy: -215.767 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.179 local terms energy: -86.821950 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -125.095511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.095511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.095511 (E_RNA) where: Base-Base interactions energy: -44.331 where: short stacking energy: -44.331 Base-Backbone interact. energy: -0.254 local terms energy: -80.510216 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 0.981 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -130.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.469285 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.498 local terms energy: -71.635590 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -108.478624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.478624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.478624 (E_RNA) where: Base-Base interactions energy: -40.102 where: short stacking energy: -34.432 Base-Backbone interact. energy: -0.515 local terms energy: -67.861986 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -395.351933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.351933 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.025 local terms energy: -126.058772 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.487 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -378.581892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581892 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.304 local terms energy: -119.259779 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -374.119623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.119623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.119623 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.001 local terms energy: -119.712117 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -366.152352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.152352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.152352 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.088 local terms energy: -121.576721 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -344.904522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.904522 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.103 local terms energy: -111.509436 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -325.877249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.877249 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.322 local terms energy: -103.616324 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -297.759180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.759180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.759180 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -94.709 Base-Backbone interact. energy: 1.993 local terms energy: -89.269532 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -117.442568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442568 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.204 local terms energy: -63.790216 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -9.965 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -121.045178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.045178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.045178 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -25.035 Base-Backbone interact. energy: -1.277 local terms energy: -63.793286 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: 2.106 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -151.106402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.106402 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.443 local terms energy: -60.967199 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -387.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.727868 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.053 local terms energy: -121.851790 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -37.034 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: 455 Temperature: 0.950000 Total energy: -380.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802153 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.013 local terms energy: -123.546336 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -375.185028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.185028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.185028 (E_RNA) where: Base-Base interactions energy: -256.578 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.182 local terms energy: -118.425076 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -374.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.108959 (E_RNA) where: Base-Base interactions energy: -255.864 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.508 local terms energy: -117.737375 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -372.987409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987409 (E_RNA) where: Base-Base interactions energy: -254.024 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.001 local terms energy: -118.962187 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -320.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846875 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.791 local terms energy: -106.199838 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -309.302024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.302024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.302024 (E_RNA) where: Base-Base interactions energy: -203.287 where: short stacking energy: -93.231 Base-Backbone interact. energy: 0.405 local terms energy: -106.420139 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -140.710548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.710548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.710548 (E_RNA) where: Base-Base interactions energy: -63.735 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.407 local terms energy: -76.569432 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -116.490930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.490930 (E_RNA) where: Base-Base interactions energy: -51.302 where: short stacking energy: -28.244 Base-Backbone interact. energy: -0.327 local terms energy: -64.861411 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -127.453376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.453376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.453376 (E_RNA) where: Base-Base interactions energy: -67.789 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.226 local terms energy: -59.438180 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -388.053555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053555 (E_RNA) where: Base-Base interactions energy: -268.354 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.722 local terms energy: -118.977537 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -382.606842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.606842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606842 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -115.633 Base-Backbone interact. energy: -1.305 local terms energy: -117.359306 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -386.267875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.267875 (E_RNA) where: Base-Base interactions energy: -264.616 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.188 local terms energy: -121.463844 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -381.969561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969561 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.693 local terms energy: -119.363673 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -365.977282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977282 (E_RNA) where: Base-Base interactions energy: -254.858 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.003 local terms energy: -111.116449 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.255 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -306.230499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.230499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.230499 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.117 local terms energy: -106.152151 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -26.216 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -318.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.699518 (E_RNA) where: Base-Base interactions energy: -204.114 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.100 local terms energy: -114.485048 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -30.300 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -109.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.422333 (E_RNA) where: Base-Base interactions energy: -41.734 where: short stacking energy: -24.004 Base-Backbone interact. energy: -1.103 local terms energy: -66.585058 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 6.298 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -128.071146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071146 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.741 local terms energy: -75.281973 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -13.967 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -106.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563846 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -26.028 Base-Backbone interact. energy: 1.367 local terms energy: -71.619111 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: 0.161 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -393.607370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.607370 (E_RNA) where: Base-Base interactions energy: -271.448 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.008 local terms energy: -122.151807 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -390.640806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.640806 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.014 local terms energy: -128.197828 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -33.926 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -373.264841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264841 (E_RNA) where: Base-Base interactions energy: -250.150 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.002 local terms energy: -123.112779 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.602 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -379.619810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619810 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.004 local terms energy: -126.375921 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.705 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -371.211821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.211821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211821 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.005 local terms energy: -115.604160 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -22.482 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -303.153735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.153735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153735 (E_RNA) where: Base-Base interactions energy: -196.576 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.196 local terms energy: -106.381689 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -308.721441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.721441 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -84.942 Base-Backbone interact. energy: 0.127 local terms energy: -104.131266 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -120.984973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.984973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.984973 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.478 local terms energy: -81.019502 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -124.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.551551 (E_RNA) where: Base-Base interactions energy: -45.607 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.467 local terms energy: -78.477255 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -111.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.764164 (E_RNA) where: Base-Base interactions energy: -46.695 where: short stacking energy: -46.266 Base-Backbone interact. energy: 0.546 local terms energy: -65.614531 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -395.972843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.972843 (E_RNA) where: Base-Base interactions energy: -271.767 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.316 local terms energy: -123.889610 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -377.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657151 (E_RNA) where: Base-Base interactions energy: -255.684 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.236 local terms energy: -121.736902 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -378.249373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249373 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.680 local terms energy: -125.529169 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.372 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -373.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556871 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.630 local terms energy: -113.268755 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -366.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.622728 (E_RNA) where: Base-Base interactions energy: -249.223 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.625 local terms energy: -116.774916 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -344.383034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383034 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.069 local terms energy: -115.563100 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -317.001233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.001233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.001233 (E_RNA) where: Base-Base interactions energy: -207.439 where: short stacking energy: -86.669 Base-Backbone interact. energy: 0.079 local terms energy: -109.641534 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -120.636582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.636582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.636582 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -40.734 Base-Backbone interact. energy: -0.227 local terms energy: -79.656210 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -7.950 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -120.516748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516748 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -37.837 Base-Backbone interact. energy: -0.251 local terms energy: -79.439241 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -5.788 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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -112.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601994 (E_RNA) where: Base-Base interactions energy: -50.756 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.047 local terms energy: -61.798775 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -2.367 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -379.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.870032 (E_RNA) where: Base-Base interactions energy: -254.735 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.111 local terms energy: -125.024455 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -32.227 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -388.739635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739635 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.169 local terms energy: -129.915621 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -379.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.298305 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.713 local terms energy: -120.604387 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -364.905677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.905677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905677 (E_RNA) where: Base-Base interactions energy: -243.996 where: short stacking energy: -120.712 Base-Backbone interact. energy: -0.629 local terms energy: -120.280007 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -354.606698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606698 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.002 local terms energy: -114.375652 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.033 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -327.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978258 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.856 local terms energy: -100.940559 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -288.413504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.413504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.413504 (E_RNA) where: Base-Base interactions energy: -189.840 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.474 local terms energy: -98.100339 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -114.842590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.842590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.842590 (E_RNA) where: Base-Base interactions energy: -50.723 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.836 local terms energy: -63.282983 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: 2.685 tors. eta vs tors. theta energy: -6.449 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -107.136915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.136915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.136915 (E_RNA) where: Base-Base interactions energy: -44.203 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.178 local terms energy: -62.755800 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: 1.959 tors. eta vs tors. theta energy: -5.582 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -117.117015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.117015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.117015 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.226 local terms energy: -70.389908 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -392.096662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.096662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.096662 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.187 local terms energy: -126.721304 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -379.575640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.575640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.575640 (E_RNA) where: Base-Base interactions energy: -257.197 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.244 local terms energy: -122.134580 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -390.147483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.147483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.147483 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.023 local terms energy: -127.812780 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -379.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.022654 (E_RNA) where: Base-Base interactions energy: -253.627 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.049 local terms energy: -125.345995 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -326.251741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.251741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251741 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -92.016 Base-Backbone interact. energy: 1.482 local terms energy: -115.208891 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.344 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -362.063988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063988 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.410 local terms energy: -117.260563 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -316.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.656630 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -80.714 Base-Backbone interact. energy: -0.139 local terms energy: -88.181801 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -20.886 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -119.830534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.830534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.830534 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -39.117 Base-Backbone interact. energy: 1.102 local terms energy: -75.894450 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -127.073130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.073130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.073130 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -40.375 Base-Backbone interact. energy: -1.049 local terms energy: -77.544104 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -103.478538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478538 (E_RNA) where: Base-Base interactions energy: -42.312 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.104 local terms energy: -61.063025 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -394.168955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168955 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.021 local terms energy: -122.488947 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -378.037739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.037739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.037739 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -109.334 Base-Backbone interact. energy: -1.783 local terms energy: -125.433270 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.036 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: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -384.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.949470 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.625 local terms energy: -120.336346 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -35.725 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -373.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232050 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.085 local terms energy: -126.485551 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -340.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.676985 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.897 local terms energy: -108.753957 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -28.979 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: 461 Temperature: 1.150000 Total energy: -341.077551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077551 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -101.786 Base-Backbone interact. energy: 0.602 local terms energy: -109.925348 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -318.638672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.638672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.638672 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -92.725 Base-Backbone interact. energy: 1.544 local terms energy: -94.990679 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -27.367 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: 461 Temperature: 1.250000 Total energy: -126.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.232820 (E_RNA) where: Base-Base interactions energy: -58.200 where: short stacking energy: -38.764 Base-Backbone interact. energy: 0.549 local terms energy: -68.581504 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -120.097038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.097038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.097038 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.041 local terms energy: -73.500908 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -96.505570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.505570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.505570 (E_RNA) where: Base-Base interactions energy: -26.090 where: short stacking energy: -18.399 Base-Backbone interact. energy: -0.445 local terms energy: -69.970738 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -399.472385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.472385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472385 (E_RNA) where: Base-Base interactions energy: -275.128 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.004 local terms energy: -124.340651 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -388.257526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.257526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.257526 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -116.999 Base-Backbone interact. energy: 0.773 local terms energy: -129.613075 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.271 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -380.058854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.058854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.058854 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.027 local terms energy: -120.755348 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.611 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: 462 Temperature: 1.050000 Total energy: -362.060009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060009 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.588 local terms energy: -113.280091 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -372.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.456328 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.008 local terms energy: -122.381534 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -20.261 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -308.954470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.954470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954470 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -95.439 Base-Backbone interact. energy: -1.099 local terms energy: -96.757020 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -318.290236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.290236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.290236 (E_RNA) where: Base-Base interactions energy: -221.297 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.003 local terms energy: -96.990481 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -117.848242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.848242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.848242 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.224 local terms energy: -73.777956 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -115.580443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.580443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.580443 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.252 local terms energy: -72.758055 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.131734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.131734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.131734 (E_RNA) where: Base-Base interactions energy: -46.592 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.019 local terms energy: -74.520617 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -386.940746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940746 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.827 local terms energy: -122.903117 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -390.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179493 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -126.650 Base-Backbone interact. energy: 0.151 local terms energy: -122.561789 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -380.036851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.036851 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -111.757 Base-Backbone interact. energy: -1.245 local terms energy: -122.040316 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -373.179486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.179486 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -115.820 Base-Backbone interact. energy: 0.418 local terms energy: -118.776853 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.654 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -361.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637779 (E_RNA) where: Base-Base interactions energy: -244.212 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.005 local terms energy: -117.421391 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -15.211 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -306.726241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.726241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.726241 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.761 local terms energy: -100.815165 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -290.575527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.575527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.575527 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.147 local terms energy: -92.422627 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -26.485 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -136.900759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.900759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.900759 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -37.406 Base-Backbone interact. energy: 1.879 local terms energy: -68.912117 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -110.958364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.958364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.958364 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -37.581 Base-Backbone interact. energy: 0.874 local terms energy: -66.186442 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -7.190 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -127.739964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.739964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.739964 (E_RNA) where: Base-Base interactions energy: -58.347 where: short stacking energy: -41.824 Base-Backbone interact. energy: -0.172 local terms energy: -69.220841 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -394.632099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632099 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.003 local terms energy: -125.178797 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.737 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -384.408165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408165 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.005 local terms energy: -116.404578 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -383.089138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.089138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089138 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.067 local terms energy: -121.192023 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.517 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -362.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.427924 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.512 local terms energy: -106.041861 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -31.752 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -354.486552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.486552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486552 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.145 local terms energy: -117.180127 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -361.966759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.966759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.966759 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.044 local terms energy: -118.898798 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.591 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -300.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.848913 (E_RNA) where: Base-Base interactions energy: -199.119 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.295 local terms energy: -101.435087 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -127.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.381328 (E_RNA) where: Base-Base interactions energy: -38.563 where: short stacking energy: -38.233 Base-Backbone interact. energy: -0.218 local terms energy: -88.600101 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -9.354 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -117.310333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.310333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.310333 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.461 local terms energy: -71.897122 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.064683 (E_RNA) where: Base-Base interactions energy: -42.378 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.745 local terms energy: -67.941625 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -10.867 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -393.746846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.746846 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -123.797 Base-Backbone interact. energy: 0.753 local terms energy: -126.345208 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -383.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975657 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.610 local terms energy: -124.607344 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -367.701197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.701197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.701197 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.074 local terms energy: -113.121885 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -368.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.156453 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.001 local terms energy: -120.561041 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -356.582279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.582279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582279 (E_RNA) where: Base-Base interactions energy: -242.659 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.609 local terms energy: -113.313438 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -31.321 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: 465 Temperature: 1.150000 Total energy: -368.390414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390414 (E_RNA) where: Base-Base interactions energy: -245.281 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.037 local terms energy: -123.072000 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -287.507164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.507164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.507164 (E_RNA) where: Base-Base interactions energy: -194.035 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.841 local terms energy: -92.630298 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -120.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.887458 (E_RNA) where: Base-Base interactions energy: -48.244 where: short stacking energy: -36.880 Base-Backbone interact. energy: -0.231 local terms energy: -72.412642 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -116.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.098577 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.190 local terms energy: -69.856109 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -111.471757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.471757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.471757 (E_RNA) where: Base-Base interactions energy: -35.357 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.584 local terms energy: -75.530643 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -396.965374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.965374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965374 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.024 local terms energy: -125.501922 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -384.481574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481574 (E_RNA) where: Base-Base interactions energy: -264.845 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.223 local terms energy: -119.413010 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -20.950 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -379.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.819339 (E_RNA) where: Base-Base interactions energy: -257.356 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.792 local terms energy: -121.671371 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -365.334434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.334434 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.122 local terms energy: -127.624139 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -361.485522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.485522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.485522 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.165 local terms energy: -126.190254 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -350.872403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.872403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.872403 (E_RNA) where: Base-Base interactions energy: -243.752 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.310 local terms energy: -106.810447 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.554 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -274.953578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.953578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.953578 (E_RNA) where: Base-Base interactions energy: -179.297 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.661 local terms energy: -94.994756 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -13.410 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -131.751117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.751117 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.918 local terms energy: -73.351734 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -103.785425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785425 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -33.563 Base-Backbone interact. energy: -0.421 local terms energy: -67.151257 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -1.595 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -122.854739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.854739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.854739 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -43.365 Base-Backbone interact. energy: -0.062 local terms energy: -77.412752 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -394.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.909988 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.930 local terms energy: -125.085220 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -374.451273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.451273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.451273 (E_RNA) where: Base-Base interactions energy: -263.358 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.025 local terms energy: -111.067688 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -378.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.468719 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.646 local terms energy: -113.666189 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -358.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655306 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.281 local terms energy: -111.785181 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -361.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692016 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.246 local terms energy: -125.831481 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.987 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: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -342.581166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.581166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.581166 (E_RNA) where: Base-Base interactions energy: -224.148 where: short stacking energy: -88.809 Base-Backbone interact. energy: 0.450 local terms energy: -118.884035 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -295.533638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.533638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.533638 (E_RNA) where: Base-Base interactions energy: -195.408 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.423 local terms energy: -99.702326 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -26.205 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -126.852576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.852576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.852576 (E_RNA) where: Base-Base interactions energy: -52.583 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.274 local terms energy: -73.995533 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -10.705 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -106.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.793926 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.642 local terms energy: -58.755925 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: 4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -101.680786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.680786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.680786 (E_RNA) where: Base-Base interactions energy: -34.496 where: short stacking energy: -17.899 Base-Backbone interact. energy: -1.009 local terms energy: -66.175330 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -386.276417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.276417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.276417 (E_RNA) where: Base-Base interactions energy: -261.201 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.621 local terms energy: -124.454128 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -21.578 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -384.880247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.880247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880247 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.102 local terms energy: -130.723002 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -377.698614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.698614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.698614 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.736 local terms energy: -120.183697 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -361.228003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.228003 (E_RNA) where: Base-Base interactions energy: -240.231 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.017 local terms energy: -120.980021 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -347.030821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030821 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -99.983 Base-Backbone interact. energy: 1.339 local terms energy: -114.390151 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -329.397259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.397259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.397259 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.106 local terms energy: -112.188750 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -24.267 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -288.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466623 (E_RNA) where: Base-Base interactions energy: -196.236 where: short stacking energy: -87.447 Base-Backbone interact. energy: 0.249 local terms energy: -92.480053 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -22.335 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -120.451690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.451690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.451690 (E_RNA) where: Base-Base interactions energy: -59.653 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.051 local terms energy: -60.747861 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 1.820 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -117.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.506253 (E_RNA) where: Base-Base interactions energy: -43.345 where: short stacking energy: -33.032 Base-Backbone interact. energy: 0.453 local terms energy: -74.614742 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -3.188 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -100.607066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.607066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.607066 (E_RNA) where: Base-Base interactions energy: -21.994 where: short stacking energy: -21.994 Base-Backbone interact. energy: -0.707 local terms energy: -77.906525 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 0.313 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -397.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049267 (E_RNA) where: Base-Base interactions energy: -269.539 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.633 local terms energy: -126.877434 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -390.901548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901548 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.045 local terms energy: -126.223697 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.800 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -376.793917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.793917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793917 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.027 local terms energy: -125.366860 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -370.900581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.900581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900581 (E_RNA) where: Base-Base interactions energy: -253.336 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.001 local terms energy: -117.564135 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -356.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816604 (E_RNA) where: Base-Base interactions energy: -245.699 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.701 local terms energy: -110.416965 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -14.287 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -322.233336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.233336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.233336 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.013 local terms energy: -110.012734 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -263.688392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.688392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.688392 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.795 local terms energy: -91.515567 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -22.962 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -116.187046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.187046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.187046 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -25.752 Base-Backbone interact. energy: -0.249 local terms energy: -54.829065 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -116.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.349559 (E_RNA) where: Base-Base interactions energy: -36.931 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.174 local terms energy: -79.244413 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -5.938 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -108.426139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.426139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426139 (E_RNA) where: Base-Base interactions energy: -39.476 where: short stacking energy: -36.592 Base-Backbone interact. energy: -0.342 local terms energy: -68.608815 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -389.700064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.700064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.700064 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.329 local terms energy: -134.197847 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -384.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.635182 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.001 local terms energy: -124.040492 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -379.714142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.714142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.714142 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.854 local terms energy: -120.354932 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.697 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -378.622810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.622810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.622810 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -119.482 Base-Backbone interact. energy: 0.018 local terms energy: -122.715434 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -364.204316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204316 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -115.771 Base-Backbone interact. energy: -2.535 local terms energy: -107.949431 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -341.734583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.734583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.734583 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -93.904 Base-Backbone interact. energy: -1.242 local terms energy: -118.003080 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -30.800 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -269.111621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.111621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.111621 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -79.021 Base-Backbone interact. energy: 1.858 local terms energy: -91.521643 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -123.105123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.105123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.105123 (E_RNA) where: Base-Base interactions energy: -56.387 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.111 local terms energy: -66.606947 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -118.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.191183 (E_RNA) where: Base-Base interactions energy: -54.592 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.010 local terms energy: -63.588967 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -8.361 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -106.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169271 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.222 local terms energy: -69.949979 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -402.523026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.523026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.523026 (E_RNA) where: Base-Base interactions energy: -278.974 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.432 local terms energy: -123.116390 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -380.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978498 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.002 local terms energy: -131.246982 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -376.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.613716 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -112.339 Base-Backbone interact. energy: 1.000 local terms energy: -118.433715 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -363.569606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.569606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569606 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -106.299 Base-Backbone interact. energy: 0.927 local terms energy: -118.514307 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -359.163719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.163719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.163719 (E_RNA) where: Base-Base interactions energy: -240.802 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.002 local terms energy: -118.359268 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -307.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.910604 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.203 local terms energy: -97.619976 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -263.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.787696 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.324 local terms energy: -92.387315 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -14.512 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -128.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.919005 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.449 local terms energy: -79.571961 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -117.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.825139 (E_RNA) where: Base-Base interactions energy: -62.082 where: short stacking energy: -32.929 Base-Backbone interact. energy: 1.036 local terms energy: -56.778721 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -109.431642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431642 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.240 local terms energy: -73.213501 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -391.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144803 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.003 local terms energy: -118.477797 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -388.208529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.208529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208529 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.595 local terms energy: -126.168483 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -378.595215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595215 (E_RNA) where: Base-Base interactions energy: -252.746 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.093 local terms energy: -125.756067 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -367.292341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.292341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.292341 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.021 local terms energy: -120.185113 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -361.401137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401137 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.300 local terms energy: -113.728592 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.394 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -339.541251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541251 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.163 local terms energy: -102.720154 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -257.112720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.112720 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.899 local terms energy: -90.929204 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -118.723949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.723949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.723949 (E_RNA) where: Base-Base interactions energy: -47.688 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.604 local terms energy: -70.432299 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -117.564365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564365 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.293 local terms energy: -69.518976 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -110.254747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.254747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.254747 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -19.243 Base-Backbone interact. energy: -1.122 local terms energy: -64.616751 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -13.041 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -393.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480989 (E_RNA) where: Base-Base interactions energy: -268.519 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.203 local terms energy: -124.758792 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -378.128041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.128041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.128041 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.442 local terms energy: -111.871170 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -387.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341640 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -125.554 Base-Backbone interact. energy: -1.076 local terms energy: -128.412536 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -364.084350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.084350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.084350 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.055 local terms energy: -110.890611 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -32.952 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -362.216863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216863 (E_RNA) where: Base-Base interactions energy: -246.598 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.005 local terms energy: -115.614057 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -35.538 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -351.646130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.646130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.646130 (E_RNA) where: Base-Base interactions energy: -249.416 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.565 local terms energy: -101.665413 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.545 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -271.045076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.045076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.045076 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.240 local terms energy: -90.665010 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -21.648 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -135.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.842033 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -40.838 Base-Backbone interact. energy: -0.023 local terms energy: -93.305689 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -119.824117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.824117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.824117 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.388 local terms energy: -72.870017 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -103.630335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.630335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.630335 (E_RNA) where: Base-Base interactions energy: -37.362 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.264 local terms energy: -66.003945 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -387.499542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.499542 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.012 local terms energy: -124.844320 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -384.191412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.191412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191412 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.348 local terms energy: -126.568542 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -370.827962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.827962 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -110.750 Base-Backbone interact. energy: 0.208 local terms energy: -118.520152 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -373.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.222724 (E_RNA) where: Base-Base interactions energy: -259.480 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.001 local terms energy: -113.742305 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -364.008506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.008506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.008506 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.009 local terms energy: -119.627866 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -352.212527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.212527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.212527 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.100 local terms energy: -113.715014 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -258.013938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.013938 (E_RNA) where: Base-Base interactions energy: -172.277 where: short stacking energy: -67.237 Base-Backbone interact. energy: -0.698 local terms energy: -85.038384 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -14.354 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: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -127.225283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.225283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.225283 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.324 local terms energy: -65.448326 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -128.790999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.790999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.790999 (E_RNA) where: Base-Base interactions energy: -51.224 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.056 local terms energy: -77.510994 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -112.809116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809116 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.391 local terms energy: -72.885788 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -395.967018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.967018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.967018 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -116.986 Base-Backbone interact. energy: -1.147 local terms energy: -129.711084 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -380.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522988 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -116.718 Base-Backbone interact. energy: -1.223 local terms energy: -125.510448 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -369.751738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751738 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -116.631 Base-Backbone interact. energy: -0.235 local terms energy: -119.168187 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -366.899431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.899431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.899431 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.152 local terms energy: -121.200773 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.106 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -364.972727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972727 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.796 local terms energy: -126.712201 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -348.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786821 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.110 local terms energy: -112.628971 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.811 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -252.918258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918258 (E_RNA) where: Base-Base interactions energy: -161.355 where: short stacking energy: -75.077 Base-Backbone interact. energy: 4.295 local terms energy: -95.858422 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -20.360 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -132.006679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.006679 (E_RNA) where: Base-Base interactions energy: -67.810 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.187 local terms energy: -64.009588 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -10.413 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -109.831441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.831441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.831441 (E_RNA) where: Base-Base interactions energy: -46.457 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.350 local terms energy: -63.024112 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -110.387999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387999 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -29.941 Base-Backbone interact. energy: 0.235 local terms energy: -71.175266 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -387.781916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.781916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781916 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.529 local terms energy: -121.784085 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.958 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -373.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437045 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -104.125 Base-Backbone interact. energy: 0.163 local terms energy: -123.529749 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -389.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123938 (E_RNA) where: Base-Base interactions energy: -265.017 where: short stacking energy: -120.795 Base-Backbone interact. energy: 0.209 local terms energy: -124.316027 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -374.371599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.371599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.371599 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.011 local terms energy: -107.170412 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -36.676 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -373.388995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.388995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388995 (E_RNA) where: Base-Base interactions energy: -254.949 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.469 local terms energy: -117.970449 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -38.844 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -352.594613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.594613 (E_RNA) where: Base-Base interactions energy: -238.565 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.042 local terms energy: -113.987192 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -256.173833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.173833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.173833 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -59.310 Base-Backbone interact. energy: 0.115 local terms energy: -82.621875 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -14.414 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -119.608875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.608875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.608875 (E_RNA) where: Base-Base interactions energy: -51.198 where: short stacking energy: -37.819 Base-Backbone interact. energy: 0.074 local terms energy: -68.484778 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -127.524627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.524627 (E_RNA) where: Base-Base interactions energy: -53.130 where: short stacking energy: -51.947 Base-Backbone interact. energy: 0.910 local terms energy: -75.303844 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -102.647248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.647248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.647248 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.452 local terms energy: -66.396242 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -379.823036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.823036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.823036 (E_RNA) where: Base-Base interactions energy: -258.348 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.413 local terms energy: -121.061990 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -391.147414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147414 (E_RNA) where: Base-Base interactions energy: -271.402 where: short stacking energy: -114.914 Base-Backbone interact. energy: -1.383 local terms energy: -118.362812 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -371.741383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741383 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -112.210 Base-Backbone interact. energy: 0.865 local terms energy: -110.250616 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -365.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152970 (E_RNA) where: Base-Base interactions energy: -253.343 where: short stacking energy: -112.136 Base-Backbone interact. energy: -1.631 local terms energy: -110.179018 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -358.794319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.794319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.794319 (E_RNA) where: Base-Base interactions energy: -245.947 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.024 local terms energy: -112.823908 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -346.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.896968 (E_RNA) where: Base-Base interactions energy: -238.887 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.647 local terms energy: -107.362793 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -194.264487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.264487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.264487 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -61.302 Base-Backbone interact. energy: -1.538 local terms energy: -89.474938 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -14.368 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -130.876360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.876360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.876360 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.173 local terms energy: -66.824315 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -5.181 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -113.904392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.904392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.904392 (E_RNA) where: Base-Base interactions energy: -38.795 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.081 local terms energy: -75.028529 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -7.853 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -104.519898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.519898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.519898 (E_RNA) where: Base-Base interactions energy: -34.846 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.905 local terms energy: -68.769123 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.150 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -387.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730770 (E_RNA) where: Base-Base interactions energy: -261.217 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.290 local terms energy: -126.224576 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -380.704387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.704387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.704387 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -121.858 Base-Backbone interact. energy: 0.051 local terms energy: -118.430206 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -376.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.403485 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.402 local terms energy: -121.522672 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -364.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.410289 (E_RNA) where: Base-Base interactions energy: -246.298 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.052 local terms energy: -118.060703 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -366.835518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835518 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.108 local terms energy: -113.965331 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.910 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -366.582685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.582685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.582685 (E_RNA) where: Base-Base interactions energy: -245.315 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.037 local terms energy: -121.231227 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -204.174959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174959 (E_RNA) where: Base-Base interactions energy: -116.978 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.558 local terms energy: -86.638935 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -7.803 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: 478 Temperature: 1.250000 Total energy: -154.616849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.616849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.616849 (E_RNA) where: Base-Base interactions energy: -74.679 where: short stacking energy: -38.451 Base-Backbone interact. energy: 0.718 local terms energy: -80.655671 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -165.950608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.950608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.950608 (E_RNA) where: Base-Base interactions energy: -98.739 where: short stacking energy: -46.939 Base-Backbone interact. energy: -0.614 local terms energy: -66.598079 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -116.116969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.116969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.116969 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.286 local terms energy: -66.520325 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.824 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -396.652991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652991 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -122.317 Base-Backbone interact. energy: -1.206 local terms energy: -123.903974 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.678 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -393.358137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.358137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.358137 (E_RNA) where: Base-Base interactions energy: -270.057 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.830 local terms energy: -122.472106 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -17.671 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -371.220599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.220599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.220599 (E_RNA) where: Base-Base interactions energy: -247.428 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.490 local terms energy: -123.302129 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.125 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -374.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.295636 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.106 local terms energy: -114.651038 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -368.016560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.016560 (E_RNA) where: Base-Base interactions energy: -249.092 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.272 local terms energy: -118.653145 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.923 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -364.471989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.471989 (E_RNA) where: Base-Base interactions energy: -238.373 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.016 local terms energy: -126.083607 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -14.321 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -215.484112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.484112 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.305 local terms energy: -78.380356 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -180.558937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.558937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.558937 (E_RNA) where: Base-Base interactions energy: -104.225 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.198 local terms energy: -76.135793 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -189.636539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.636539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.636539 (E_RNA) where: Base-Base interactions energy: -105.317 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.558 local terms energy: -83.761765 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -117.612306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.612306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.612306 (E_RNA) where: Base-Base interactions energy: -50.569 where: short stacking energy: -32.022 Base-Backbone interact. energy: 0.175 local terms energy: -67.217806 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 5.812 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -393.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611224 (E_RNA) where: Base-Base interactions energy: -271.629 where: short stacking energy: -125.192 Base-Backbone interact. energy: 0.418 local terms energy: -122.399700 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -388.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341065 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -117.258 Base-Backbone interact. energy: -1.790 local terms energy: -128.909428 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -36.374 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -377.893256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.893256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.893256 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -110.795 Base-Backbone interact. energy: -1.033 local terms energy: -130.598826 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -371.837040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.837040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837040 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.153 local terms energy: -124.980723 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -17.803 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -374.932528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.932528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.932528 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.519 local terms energy: -117.217913 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -362.812256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.812256 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.491 local terms energy: -113.406232 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.300 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -244.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.418006 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -67.644 Base-Backbone interact. energy: -1.154 local terms energy: -86.712330 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -191.588263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.588263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.588263 (E_RNA) where: Base-Base interactions energy: -106.650 where: short stacking energy: -52.650 Base-Backbone interact. energy: 1.722 local terms energy: -86.660685 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -121.525263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.525263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.525263 (E_RNA) where: Base-Base interactions energy: -40.335 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.611 local terms energy: -80.578866 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -175.992714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.992714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.992714 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -53.119 Base-Backbone interact. energy: 0.168 local terms energy: -75.359869 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -390.233653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233653 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -119.790 Base-Backbone interact. energy: -1.208 local terms energy: -130.784834 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -391.413156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413156 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.055 local terms energy: -126.757254 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -380.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.573277 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -113.060 Base-Backbone interact. energy: -1.188 local terms energy: -120.075281 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -38.708 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -380.021253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.021253 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.255 local terms energy: -128.835470 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -364.812743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.812743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.812743 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.477 local terms energy: -117.396734 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -217.102175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102175 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -70.222 Base-Backbone interact. energy: -0.517 local terms energy: -82.362814 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -344.402717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.402717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402717 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.010 local terms energy: -98.113246 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -31.197 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -229.948865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.948865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.948865 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.094 local terms energy: -96.936733 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -15.768 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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -103.639272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.639272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.639272 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.641 local terms energy: -68.650373 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -108.031750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.031750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.031750 (E_RNA) where: Base-Base interactions energy: -36.191 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.058 local terms energy: -71.782835 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -389.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135409 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.008 local terms energy: -126.242620 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -377.781361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.781361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.781361 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.320 local terms energy: -126.888400 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -34.030 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -382.468371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.468371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468371 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -111.649 Base-Backbone interact. energy: -0.629 local terms energy: -123.318821 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -367.100856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.100856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100856 (E_RNA) where: Base-Base interactions energy: -242.744 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.668 local terms energy: -123.689494 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -368.081972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081972 (E_RNA) where: Base-Base interactions energy: -245.068 where: short stacking energy: -112.346 Base-Backbone interact. energy: 0.272 local terms energy: -123.286583 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -234.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.137576 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.122 local terms energy: -94.830289 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -18.759 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: 482 Temperature: 1.200000 Total energy: -345.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923982 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.286 local terms energy: -109.536076 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -222.638861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638861 (E_RNA) where: Base-Base interactions energy: -129.150 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.047 local terms energy: -93.441553 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -129.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669022 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -48.359 Base-Backbone interact. energy: -0.338 local terms energy: -79.176105 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -118.083290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.083290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.083290 (E_RNA) where: Base-Base interactions energy: -52.853 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.171 local terms energy: -65.059462 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -401.039432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.039432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039432 (E_RNA) where: Base-Base interactions energy: -273.182 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.706 local terms energy: -127.151639 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -386.953181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.953181 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.672 local terms energy: -124.283380 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -15.507 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -389.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466093 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.108 local terms energy: -121.523026 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -370.050371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050371 (E_RNA) where: Base-Base interactions energy: -256.088 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.160 local terms energy: -113.801653 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -367.770094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.770094 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.877 local terms energy: -115.098802 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.798 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -352.822630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822630 (E_RNA) where: Base-Base interactions energy: -233.203 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.698 local terms energy: -118.921805 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.110 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -233.710332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.710332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.710332 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -75.066 Base-Backbone interact. energy: -0.282 local terms energy: -88.675012 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -21.999 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -222.955793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.955793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.955793 (E_RNA) where: Base-Base interactions energy: -157.403 where: short stacking energy: -61.193 Base-Backbone interact. energy: -0.452 local terms energy: -65.101371 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -115.924154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924154 (E_RNA) where: Base-Base interactions energy: -40.662 where: short stacking energy: -40.643 Base-Backbone interact. energy: -0.305 local terms energy: -74.957781 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -112.445884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.445884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.445884 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.404 local terms energy: -76.114078 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -392.416754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416754 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.604 local terms energy: -128.867296 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.927 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -388.625425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.625425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625425 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -122.950 Base-Backbone interact. energy: 0.205 local terms energy: -125.174100 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -378.463101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463101 (E_RNA) where: Base-Base interactions energy: -255.737 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.000 local terms energy: -122.726371 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -365.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053028 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.640 local terms energy: -121.405702 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -31.630 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: 484 Temperature: 1.100000 Total energy: -366.286346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.286346 (E_RNA) where: Base-Base interactions energy: -249.557 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.441 local terms energy: -116.287757 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.039 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -370.204705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204705 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.789 local terms energy: -117.829720 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -288.021337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021337 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -72.646 Base-Backbone interact. energy: -1.370 local terms energy: -103.183750 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -19.403 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -234.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.505589 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.137 local terms energy: -95.879632 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -105.077351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077351 (E_RNA) where: Base-Base interactions energy: -35.235 where: short stacking energy: -33.311 Base-Backbone interact. energy: 0.343 local terms energy: -70.185332 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -107.879127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.879127 (E_RNA) where: Base-Base interactions energy: -30.307 where: short stacking energy: -27.398 Base-Backbone interact. energy: 0.614 local terms energy: -78.185999 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -395.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654287 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -112.269 Base-Backbone interact. energy: 0.252 local terms energy: -134.155148 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -385.232763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.232763 (E_RNA) where: Base-Base interactions energy: -258.299 where: short stacking energy: -119.498 Base-Backbone interact. energy: -1.661 local terms energy: -125.272590 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -380.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.302829 (E_RNA) where: Base-Base interactions energy: -254.833 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.312 local terms energy: -125.157836 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -371.536011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.536011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536011 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.005 local terms energy: -125.483637 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -360.987873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.987873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.987873 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.781 local terms energy: -108.178888 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -356.423051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.423051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423051 (E_RNA) where: Base-Base interactions energy: -250.129 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.189 local terms energy: -106.105048 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -32.691 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -290.740714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.740714 (E_RNA) where: Base-Base interactions energy: -197.434 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.336 local terms energy: -92.970345 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -200.772596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.772596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.772596 (E_RNA) where: Base-Base interactions energy: -121.932 where: short stacking energy: -47.475 Base-Backbone interact. energy: -0.241 local terms energy: -78.599489 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -112.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590411 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.380 local terms energy: -68.019457 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -111.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.044879 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -36.635 Base-Backbone interact. energy: 0.148 local terms energy: -68.695086 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -395.842787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842787 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.104 local terms energy: -122.414207 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -386.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.044885 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.314 local terms energy: -127.084470 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -374.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074714 (E_RNA) where: Base-Base interactions energy: -251.592 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.003 local terms energy: -122.480284 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.859 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: 486 Temperature: 1.050000 Total energy: -366.958046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.958046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.958046 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -107.063 Base-Backbone interact. energy: 0.198 local terms energy: -123.412357 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -354.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.687065 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -108.789 Base-Backbone interact. energy: -1.104 local terms energy: -104.773248 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.362 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -355.092868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.092868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092868 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -98.355 Base-Backbone interact. energy: -1.019 local terms energy: -117.720239 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -189.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.323732 (E_RNA) where: Base-Base interactions energy: -106.110 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.754 local terms energy: -82.459004 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -16.758 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -309.351221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.351221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351221 (E_RNA) where: Base-Base interactions energy: -208.177 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.387 local terms energy: -100.787025 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -25.565 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: 486 Temperature: 1.300000 Total energy: -104.068983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.068983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.068983 (E_RNA) where: Base-Base interactions energy: -36.055 where: short stacking energy: -30.356 Base-Backbone interact. energy: -0.280 local terms energy: -67.734192 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -110.413360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.413360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.413360 (E_RNA) where: Base-Base interactions energy: -36.458 where: short stacking energy: -36.852 Base-Backbone interact. energy: 1.775 local terms energy: -75.730812 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -389.221039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.221039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.221039 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.116 local terms energy: -125.864048 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -377.315547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.315547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.315547 (E_RNA) where: Base-Base interactions energy: -261.679 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.500 local terms energy: -115.136074 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -387.002559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002559 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.579 local terms energy: -123.996089 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -372.642869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.642869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642869 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -108.645 Base-Backbone interact. energy: -1.783 local terms energy: -106.739704 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -30.712 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -354.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.011791 (E_RNA) where: Base-Base interactions energy: -234.931 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.325 local terms energy: -118.756308 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -348.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.944446 (E_RNA) where: Base-Base interactions energy: -233.435 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.058 local terms energy: -115.451678 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -245.599871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599871 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.780 local terms energy: -95.252650 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -16.172 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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -304.681725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.681725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.681725 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.719 local terms energy: -94.213339 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -28.557 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -123.024073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.024073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.024073 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.240 local terms energy: -80.420021 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -110.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.531953 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -30.107 Base-Backbone interact. energy: 1.849 local terms energy: -62.306488 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -393.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.799483 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.173 local terms energy: -126.717220 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -36.575 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: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -378.427000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.427000 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.039 local terms energy: -120.867990 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -377.876001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876001 (E_RNA) where: Base-Base interactions energy: -258.408 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.607 local terms energy: -118.860553 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.897 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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -373.845461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845461 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.020 local terms energy: -120.438067 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -359.337302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337302 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.098 local terms energy: -117.578137 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -342.092877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.092877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.092877 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -96.693 Base-Backbone interact. energy: -1.322 local terms energy: -117.228394 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -280.968429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.968429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.968429 (E_RNA) where: Base-Base interactions energy: -180.975 where: short stacking energy: -79.912 Base-Backbone interact. energy: 0.657 local terms energy: -100.650963 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -244.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.036267 (E_RNA) where: Base-Base interactions energy: -158.225 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.215 local terms energy: -85.596008 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -171.378993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.378993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.378993 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.022 local terms energy: -73.073023 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -104.467069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.467069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.467069 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -17.059 Base-Backbone interact. energy: -1.815 local terms energy: -61.662142 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -388.557414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.557414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.557414 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -119.356 Base-Backbone interact. energy: 1.335 local terms energy: -128.273258 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -392.604051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604051 (E_RNA) where: Base-Base interactions energy: -265.916 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.000 local terms energy: -126.688227 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.473 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -389.736029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736029 (E_RNA) where: Base-Base interactions energy: -268.244 where: short stacking energy: -113.961 Base-Backbone interact. energy: 0.042 local terms energy: -121.534387 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -371.846480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846480 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.693 local terms energy: -117.422733 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -358.252999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.252999 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.609 local terms energy: -118.181322 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.424 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -342.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.585505 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -108.156 Base-Backbone interact. energy: -1.020 local terms energy: -106.983350 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -311.131252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131252 (E_RNA) where: Base-Base interactions energy: -217.059 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.692 local terms energy: -93.380383 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -248.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656072 (E_RNA) where: Base-Base interactions energy: -152.751 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.757 local terms energy: -95.147859 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -17.323 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -177.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.570362 (E_RNA) where: Base-Base interactions energy: -90.035 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.195 local terms energy: -87.341254 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.224 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -104.695062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.695062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.695062 (E_RNA) where: Base-Base interactions energy: -29.215 where: short stacking energy: -28.490 Base-Backbone interact. energy: -0.150 local terms energy: -75.329662 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -398.249913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249913 (E_RNA) where: Base-Base interactions energy: -270.034 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.415 local terms energy: -127.800725 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -390.080511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080511 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -118.213 Base-Backbone interact. energy: -1.446 local terms energy: -123.171415 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -381.212611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.212611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212611 (E_RNA) where: Base-Base interactions energy: -257.345 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.225 local terms energy: -123.643155 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -371.031875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.031875 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.296 local terms energy: -118.519936 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -31.970 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -358.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.361209 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.101 local terms energy: -114.712729 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -35.655 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: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -303.418727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418727 (E_RNA) where: Base-Base interactions energy: -204.543 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.448 local terms energy: -98.427973 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -318.820613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.820613 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.201 local terms energy: -103.803186 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -235.043236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043236 (E_RNA) where: Base-Base interactions energy: -144.972 where: short stacking energy: -71.415 Base-Backbone interact. energy: 1.669 local terms energy: -91.740469 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -162.024739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.024739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.024739 (E_RNA) where: Base-Base interactions energy: -99.205 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.707 local terms energy: -62.112003 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -108.600574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600574 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -35.924 Base-Backbone interact. energy: -0.411 local terms energy: -68.665661 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -394.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.957444 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -120.958 Base-Backbone interact. energy: -3.033 local terms energy: -128.640305 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -390.715699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.715699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715699 (E_RNA) where: Base-Base interactions energy: -264.352 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.280 local terms energy: -126.084029 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -382.895307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895307 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.090 local terms energy: -122.566645 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -36.507 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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -370.564628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.564628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.564628 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.017 local terms energy: -116.545636 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.289 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -359.546588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.546588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546588 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.008 local terms energy: -116.920843 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -331.244058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.244058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.244058 (E_RNA) where: Base-Base interactions energy: -213.227 where: short stacking energy: -99.625 Base-Backbone interact. energy: -1.868 local terms energy: -116.149677 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -301.728108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.728108 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.316 local terms energy: -97.224285 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -236.617224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.617224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.617224 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.582 local terms energy: -90.452053 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -13.626 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -114.777499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777499 (E_RNA) where: Base-Base interactions energy: -38.940 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.349 local terms energy: -75.488498 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -106.575869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.575869 (E_RNA) where: Base-Base interactions energy: -37.796 where: short stacking energy: -31.521 Base-Backbone interact. energy: 1.984 local terms energy: -70.763554 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -396.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127551 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.284 local terms energy: -130.347421 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -384.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.898439 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -127.017 Base-Backbone interact. energy: -1.486 local terms energy: -113.999121 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -380.916498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.916498 (E_RNA) where: Base-Base interactions energy: -254.873 where: short stacking energy: -120.904 Base-Backbone interact. energy: 0.401 local terms energy: -126.444107 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -375.054978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.054978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.054978 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.006 local terms energy: -115.748038 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.702 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -361.208714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208714 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.798 local terms energy: -112.343020 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -349.345493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.345493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.345493 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -99.164 Base-Backbone interact. energy: 0.769 local terms energy: -113.012318 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -33.858 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -297.375293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.375293 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.676 local terms energy: -99.392747 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -231.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096420 (E_RNA) where: Base-Base interactions energy: -146.879 where: short stacking energy: -69.329 Base-Backbone interact. energy: -0.762 local terms energy: -83.456306 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -17.807 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -113.619111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619111 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -43.216 Base-Backbone interact. energy: 0.581 local terms energy: -70.983810 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -104.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963501 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -36.659 Base-Backbone interact. energy: -0.552 local terms energy: -59.065961 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -391.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336500 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.682 local terms energy: -122.895321 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -391.561757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561757 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.297 local terms energy: -117.534846 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -383.301755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.301755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301755 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.501 local terms energy: -126.089756 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.905 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: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -364.058995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058995 (E_RNA) where: Base-Base interactions energy: -246.391 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.097 local terms energy: -117.570401 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -377.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793797 (E_RNA) where: Base-Base interactions energy: -257.367 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.601 local terms energy: -119.825997 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -354.977898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.977898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977898 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -107.416 Base-Backbone interact. energy: -0.216 local terms energy: -115.880141 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -296.368962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.368962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368962 (E_RNA) where: Base-Base interactions energy: -191.213 where: short stacking energy: -78.519 Base-Backbone interact. energy: 0.107 local terms energy: -105.262173 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -133.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.817273 (E_RNA) where: Base-Base interactions energy: -57.186 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.245 local terms energy: -76.385418 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -11.172 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: 493 Temperature: 1.300000 Total energy: -209.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.669294 (E_RNA) where: Base-Base interactions energy: -129.653 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.612 local terms energy: -79.403722 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -113.360434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.360434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360434 (E_RNA) where: Base-Base interactions energy: -50.214 where: short stacking energy: -38.692 Base-Backbone interact. energy: -0.087 local terms energy: -63.059120 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -0.277 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -396.297090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.297090 (E_RNA) where: Base-Base interactions energy: -279.075 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.040 local terms energy: -117.183013 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.722 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -387.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416563 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.408 local terms energy: -121.263806 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -36.738 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -368.451863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.451863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.451863 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.012 local terms energy: -111.703392 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -17.938 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -367.107829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107829 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -108.326 Base-Backbone interact. energy: -1.149 local terms energy: -115.428411 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -364.483460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483460 (E_RNA) where: Base-Base interactions energy: -244.943 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.076 local terms energy: -119.464241 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -360.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139938 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.799 local terms energy: -110.738778 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.261 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -301.660900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.660900 (E_RNA) where: Base-Base interactions energy: -208.890 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.263 local terms energy: -92.507583 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -122.838729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.838729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.838729 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -33.617 Base-Backbone interact. energy: -0.734 local terms energy: -75.987965 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -202.566927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.566927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566927 (E_RNA) where: Base-Base interactions energy: -121.016 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.105 local terms energy: -81.446112 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -110.158761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.158761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.158761 (E_RNA) where: Base-Base interactions energy: -40.520 where: short stacking energy: -40.520 Base-Backbone interact. energy: -0.226 local terms energy: -69.412927 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -14.651 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -403.234931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.234931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.234931 (E_RNA) where: Base-Base interactions energy: -281.462 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.067 local terms energy: -121.705815 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.586542 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.009 local terms energy: -127.200879 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -381.431191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.431191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431191 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.129 local terms energy: -118.709680 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -368.613001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613001 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.241 local terms energy: -108.229460 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -358.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.301643 (E_RNA) where: Base-Base interactions energy: -241.815 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.459 local terms energy: -116.027693 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.585 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -355.488162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488162 (E_RNA) where: Base-Base interactions energy: -243.317 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.034 local terms energy: -112.137950 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -308.344709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.344709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.344709 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.055 local terms energy: -109.578092 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -228.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.927775 (E_RNA) where: Base-Base interactions energy: -140.163 where: short stacking energy: -64.681 Base-Backbone interact. energy: -1.004 local terms energy: -87.760688 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -120.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.720201 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -42.436 Base-Backbone interact. energy: -1.460 local terms energy: -76.824423 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -110.277176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.277176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.277176 (E_RNA) where: Base-Base interactions energy: -50.814 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.243 local terms energy: -59.220004 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -1.361 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -388.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541419 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.028 local terms energy: -123.389413 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -389.352548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.352548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.352548 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.002 local terms energy: -121.657165 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -380.639585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.639585 (E_RNA) where: Base-Base interactions energy: -249.948 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.002 local terms energy: -130.690490 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -364.201374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.201374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.201374 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.218 local terms energy: -114.747336 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -19.046 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: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -355.212832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.212832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212832 (E_RNA) where: Base-Base interactions energy: -243.768 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.153 local terms energy: -111.292078 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -360.659488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.659488 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -110.780 Base-Backbone interact. energy: 0.059 local terms energy: -117.165008 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.003 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -334.985399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.985399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.985399 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -105.773 Base-Backbone interact. energy: 0.805 local terms energy: -103.316518 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -230.735272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.735272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.735272 (E_RNA) where: Base-Base interactions energy: -133.968 where: short stacking energy: -67.366 Base-Backbone interact. energy: 1.580 local terms energy: -98.347699 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -108.094830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.094830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.094830 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -38.345 Base-Backbone interact. energy: 1.098 local terms energy: -68.031807 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -111.352573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.352573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352573 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.103 local terms energy: -71.291261 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -385.093035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.093035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093035 (E_RNA) where: Base-Base interactions energy: -255.933 where: short stacking energy: -113.720 Base-Backbone interact. energy: -1.825 local terms energy: -127.334302 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.467 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: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -385.340299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.340299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.340299 (E_RNA) where: Base-Base interactions energy: -258.431 where: short stacking energy: -126.348 Base-Backbone interact. energy: -1.021 local terms energy: -125.888370 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -384.423929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.423929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.423929 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.651 local terms energy: -124.081190 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -363.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702728 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.335 local terms energy: -121.770551 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -36.533 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -360.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522844 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.001 local terms energy: -112.024744 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.735 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -365.248580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.248580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.248580 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.170 local terms energy: -120.385679 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -332.680590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.680590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.680590 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.261 local terms energy: -116.564652 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -233.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.853276 (E_RNA) where: Base-Base interactions energy: -149.424 where: short stacking energy: -67.996 Base-Backbone interact. energy: -0.530 local terms energy: -83.898822 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -14.183 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -122.330961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.330961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.330961 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.225 local terms energy: -67.141623 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -4.221 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: 497 Temperature: 1.350000 Total energy: -105.659869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.659869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.659869 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -26.227 Base-Backbone interact. energy: -0.245 local terms energy: -77.210485 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -396.254362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.254362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254362 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -123.483 Base-Backbone interact. energy: 0.144 local terms energy: -123.612412 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.888 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -376.095714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095714 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.213 local terms energy: -123.692010 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -380.265434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.265434 (E_RNA) where: Base-Base interactions energy: -253.338 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.002 local terms energy: -126.925286 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -374.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.723271 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.582 local terms energy: -125.820895 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.004 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: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -363.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.615856 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.094 local terms energy: -114.719381 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -381.127546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.127546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127546 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.042 local terms energy: -121.384417 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -301.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.489928 (E_RNA) where: Base-Base interactions energy: -194.364 where: short stacking energy: -82.770 Base-Backbone interact. energy: 1.246 local terms energy: -108.372575 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.003 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: 498 Temperature: 1.250000 Total energy: -232.227839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.227839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227839 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -62.452 Base-Backbone interact. energy: -1.569 local terms energy: -80.149930 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -105.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.154006 (E_RNA) where: Base-Base interactions energy: -31.508 where: short stacking energy: -27.610 Base-Backbone interact. energy: 1.210 local terms energy: -74.855481 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -0.825 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -106.797427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.797427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.797427 (E_RNA) where: Base-Base interactions energy: -30.058 where: short stacking energy: -25.826 Base-Backbone interact. energy: 0.534 local terms energy: -77.273904 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -383.052897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052897 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.706 local terms energy: -122.455500 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -389.543933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.543933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543933 (E_RNA) where: Base-Base interactions energy: -264.511 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.001 local terms energy: -125.032028 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -374.688035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688035 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.017 local terms energy: -112.096137 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -373.073963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.073963 (E_RNA) where: Base-Base interactions energy: -251.408 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.056 local terms energy: -121.609947 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -367.048866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.048866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.048866 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.759 local terms energy: -117.971752 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -364.923237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923237 (E_RNA) where: Base-Base interactions energy: -250.876 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.005 local terms energy: -114.041743 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -301.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.157303 (E_RNA) where: Base-Base interactions energy: -200.521 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.004 local terms energy: -100.632299 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -216.626745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.626745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.626745 (E_RNA) where: Base-Base interactions energy: -134.009 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.401 local terms energy: -82.216296 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -113.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.730236 (E_RNA) where: Base-Base interactions energy: -43.921 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.601 local terms energy: -69.208689 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.906 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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -123.001823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.001823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.001823 (E_RNA) where: Base-Base interactions energy: -41.059 where: short stacking energy: -39.483 Base-Backbone interact. energy: -0.260 local terms energy: -81.682496 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -4.680 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: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -397.201141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.201141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.201141 (E_RNA) where: Base-Base interactions energy: -272.196 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.005 local terms energy: -125.000338 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -387.784666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784666 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.653 local terms energy: -114.355603 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.880 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -389.946587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946587 (E_RNA) where: Base-Base interactions energy: -268.448 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.198 local terms energy: -121.300321 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -373.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.415207 (E_RNA) where: Base-Base interactions energy: -258.728 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.441 local terms energy: -114.246793 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -361.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475846 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.812 local terms energy: -114.656491 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -355.313670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.313670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.313670 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -108.609 Base-Backbone interact. energy: 1.270 local terms energy: -120.936037 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -298.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.719075 (E_RNA) where: Base-Base interactions energy: -198.444 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.128 local terms energy: -100.146304 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -176.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.505772 (E_RNA) where: Base-Base interactions energy: -102.795 where: short stacking energy: -63.136 Base-Backbone interact. energy: 0.180 local terms energy: -73.890390 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -12.735 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: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -114.290696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.290696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.290696 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.213 local terms energy: -63.836031 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -0.071 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -108.717522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717522 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -39.008 Base-Backbone interact. energy: 3.066 local terms energy: -70.042860 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -3.109 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: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -387.707346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.707346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.707346 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.002 local terms energy: -126.356466 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.961 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: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -397.925373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.925373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.925373 (E_RNA) where: Base-Base interactions energy: -275.215 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.373 local terms energy: -122.337114 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -370.974328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.974328 (E_RNA) where: Base-Base interactions energy: -254.693 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.420 local terms energy: -115.861022 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -31.483 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: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -375.278722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.278722 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.448 local terms energy: -120.033542 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -361.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.079964 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.001 local terms energy: -110.233913 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -357.461359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.461359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.461359 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -101.836 Base-Backbone interact. energy: 0.584 local terms energy: -117.723271 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -297.588827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588827 (E_RNA) where: Base-Base interactions energy: -202.167 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.109 local terms energy: -95.313229 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -159.718042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.718042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.718042 (E_RNA) where: Base-Base interactions energy: -91.074 where: short stacking energy: -47.071 Base-Backbone interact. energy: -1.110 local terms energy: -67.534493 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -105.988889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.988889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.988889 (E_RNA) where: Base-Base interactions energy: -35.905 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.084 local terms energy: -70.000485 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.752 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -110.234109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.234109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.234109 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -30.863 Base-Backbone interact. energy: -1.458 local terms energy: -64.890113 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -0.430 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26805700 moves confirmed later: 31690030 all moves confirmed: 58495730 percent of confirmed moves: 7.311966 current total energy: -333.283780 recalc. total energy: -333.283780 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21109631 moves confirmed later: 24255781 all moves confirmed: 45365412 percent of confirmed moves: 5.670676 current total energy: -348.727610 recalc. total energy: -348.727610 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15644871 moves confirmed later: 17046410 all moves confirmed: 32691281 percent of confirmed moves: 4.086410 current total energy: -325.623189 recalc. total energy: -325.623189 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15832602 moves confirmed later: 17302388 all moves confirmed: 33134990 percent of confirmed moves: 4.141874 current total energy: -356.429614 recalc. total energy: -356.429614 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 37435724 moves confirmed later: 45526445 all moves confirmed: 82962169 percent of confirmed moves: 10.370271 current total energy: -321.893283 recalc. total energy: -321.893283 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19746934 moves confirmed later: 22524900 all moves confirmed: 42271834 percent of confirmed moves: 5.283979 current total energy: -309.574281 recalc. total energy: -309.574281 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19526493 moves confirmed later: 22175015 all moves confirmed: 41701508 percent of confirmed moves: 5.212688 current total energy: -244.123955 recalc. total energy: -244.123955 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23846526 moves confirmed later: 27793264 all moves confirmed: 51639790 percent of confirmed moves: 6.454974 current total energy: -117.275197 recalc. total energy: -117.275197 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 38240742 moves confirmed later: 46484348 all moves confirmed: 84725090 percent of confirmed moves: 10.590636 current total energy: -56.201562 recalc. total energy: -56.201562 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29832058 moves confirmed later: 35655571 all moves confirmed: 65487629 percent of confirmed moves: 8.185954 current total energy: -28.274310 recalc. total energy: -28.274310 out arg RESULTS//1/RNA-2d59b131_01 Time of doing 8000000 iterations: 49813.343 seconds